125 |
|
uri = {<Go to ISI>://A1991EU81400029}, |
126 |
|
} |
127 |
|
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@ARTICLE{Andersen1983, |
129 |
+ |
author = {H. C. Andersen}, |
130 |
+ |
title = {Rattle - a Velocity Version of the Shake Algorithm for Molecular-Dynamics |
131 |
+ |
Calculations}, |
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138 |
+ |
issn = {0021-9991}, |
139 |
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uri = {<Go to ISI>://A1983RQ23800002}, |
140 |
+ |
} |
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@ARTICLE{Auerbach2005, |
143 |
|
author = {A. Auerbach}, |
144 |
|
title = {Gating of acetylcholine receptor channels: Brownian motion across |
239 |
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uri = {<Go to ISI>://000221146400009}, |
240 |
|
} |
241 |
|
|
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+ |
@ARTICLE{Barojas1973, |
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author = {J. Barojas and D. Levesque}, |
244 |
+ |
title = {Simulation of Diatomic Homonuclear Liquids}, |
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year = {1973}, |
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+ |
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+ |
} |
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@ARTICLE{Barth1998, |
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|
author = {E. Barth and T. Schlick}, |
253 |
|
title = {Overcoming stability limitations in biomolecular dynamics. I. Combining |
422 |
|
|
423 |
|
@ARTICLE{Berkov2005, |
424 |
|
author = {D. V. Berkov and N. L. Gorn}, |
402 |
– |
title = {Stochastic dynamic simulations of fast remagnetization processes: |
403 |
– |
recent advances and applications}, |
404 |
– |
journal = {Journal of Magnetism and Magnetic Materials}, |
405 |
– |
year = {2005}, |
406 |
– |
volume = {290}, |
407 |
– |
pages = {442-448}, |
408 |
– |
month = {Apr}, |
409 |
– |
abstract = {Numerical simulations of fast remagnetization processes using stochastic |
410 |
– |
dynamics are widely used to study various magnetic systems. In this |
411 |
– |
paper, we first address several crucial methodological problems |
412 |
– |
of such simulations: (i) the influence of finite-element discretization |
413 |
– |
on simulated dynamics, (ii) choice between Ito and Stratonovich |
414 |
– |
stochastic calculi by the solution of micromagnetic stochastic equations |
415 |
– |
of motion and (iii) non-trivial correlation properties of the random |
416 |
– |
(thermal) field. Next, we discuss several examples to demonstrate |
417 |
– |
the great potential of the Langevin dynamics for studying fast remagnetization |
418 |
– |
processes in technically relevant applications: we present numerical |
419 |
– |
analysis of equilibrium magnon spectra in patterned structures, |
420 |
– |
study thermal noise effects on the magnetization dynamics of nanoelements |
421 |
– |
in pulsed fields and show some results for a remagnetization dynamics |
422 |
– |
induced by a spin-polarized current. (c) 2004 Elsevier B.V. All |
423 |
– |
rights reserved.}, |
424 |
– |
annote = {Part 1 Sp. Iss. SI 922KU Times Cited:2 Cited References Count:25}, |
425 |
– |
issn = {0304-8853}, |
426 |
– |
uri = {<Go to ISI>://000228837600109}, |
427 |
– |
} |
428 |
– |
|
429 |
– |
@ARTICLE{Berkov2005a, |
430 |
– |
author = {D. V. Berkov and N. L. Gorn}, |
425 |
|
title = {Magnetization precession due to a spin-polarized current in a thin |
426 |
|
nanoelement: Numerical simulation study}, |
427 |
|
journal = {Physical Review B}, |
452 |
|
uri = {<Go to ISI>://000232228500058}, |
453 |
|
} |
454 |
|
|
455 |
+ |
@ARTICLE{Berkov2005a, |
456 |
+ |
author = {D. V. Berkov and N. L. Gorn}, |
457 |
+ |
title = {Stochastic dynamic simulations of fast remagnetization processes: |
458 |
+ |
recent advances and applications}, |
459 |
+ |
journal = {Journal of Magnetism and Magnetic Materials}, |
460 |
+ |
year = {2005}, |
461 |
+ |
volume = {290}, |
462 |
+ |
pages = {442-448}, |
463 |
+ |
month = {Apr}, |
464 |
+ |
abstract = {Numerical simulations of fast remagnetization processes using stochastic |
465 |
+ |
dynamics are widely used to study various magnetic systems. In this |
466 |
+ |
paper, we first address several crucial methodological problems |
467 |
+ |
of such simulations: (i) the influence of finite-element discretization |
468 |
+ |
on simulated dynamics, (ii) choice between Ito and Stratonovich |
469 |
+ |
stochastic calculi by the solution of micromagnetic stochastic equations |
470 |
+ |
of motion and (iii) non-trivial correlation properties of the random |
471 |
+ |
(thermal) field. Next, we discuss several examples to demonstrate |
472 |
+ |
the great potential of the Langevin dynamics for studying fast remagnetization |
473 |
+ |
processes in technically relevant applications: we present numerical |
474 |
+ |
analysis of equilibrium magnon spectra in patterned structures, |
475 |
+ |
study thermal noise effects on the magnetization dynamics of nanoelements |
476 |
+ |
in pulsed fields and show some results for a remagnetization dynamics |
477 |
+ |
induced by a spin-polarized current. (c) 2004 Elsevier B.V. All |
478 |
+ |
rights reserved.}, |
479 |
+ |
annote = {Part 1 Sp. Iss. SI 922KU Times Cited:2 Cited References Count:25}, |
480 |
+ |
issn = {0304-8853}, |
481 |
+ |
uri = {<Go to ISI>://000228837600109}, |
482 |
+ |
} |
483 |
+ |
|
484 |
|
@ARTICLE{Berkov2002, |
485 |
|
author = {D. V. Berkov and N. L. Gorn and P. Gornert}, |
486 |
|
title = {Magnetization dynamics in nanoparticle systems: Numerical simulation |
532 |
|
annote = {Sm173 Times Cited:143 Cited References Count:22}, |
533 |
|
issn = {0009-2614}, |
534 |
|
uri = {<Go to ISI>://A1984SM17300007}, |
535 |
+ |
} |
536 |
+ |
|
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+ |
@ARTICLE{Budd1999, |
538 |
+ |
author = {C. J. Budd and G. J. Collins and W. Z. Huang and R. D. Russell}, |
539 |
+ |
title = {Self-similar numerical solutions of the porous-medium equation using |
540 |
+ |
moving mesh methods}, |
541 |
+ |
journal = {Philosophical Transactions of the Royal Society of London Series |
542 |
+ |
a-Mathematical Physical and Engineering Sciences}, |
543 |
+ |
year = {1999}, |
544 |
+ |
volume = {357}, |
545 |
+ |
pages = {1047-1077}, |
546 |
+ |
number = {1754}, |
547 |
+ |
month = {Apr 15}, |
548 |
+ |
abstract = {This paper examines a synthesis of adaptive mesh methods with the |
549 |
+ |
use of symmetry to study a partial differential equation. In particular, |
550 |
+ |
it considers methods which admit discrete self-similar solutions, |
551 |
+ |
examining the convergence of these to the true self-similar solution |
552 |
+ |
as well as their stability. Special attention is given to the nonlinear |
553 |
+ |
diffusion equation describing flow in a porous medium.}, |
554 |
+ |
annote = {199EE Times Cited:4 Cited References Count:14}, |
555 |
+ |
issn = {1364-503X}, |
556 |
+ |
uri = {<Go to ISI>://000080466800005}, |
557 |
|
} |
558 |
|
|
559 |
|
@ARTICLE{Camp1999, |
685 |
|
annote = {221EN Times Cited:14 Cited References Count:66}, |
686 |
|
issn = {0021-9606}, |
687 |
|
uri = {<Go to ISI>://000081711200038}, |
688 |
+ |
} |
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+ |
|
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+ |
@ARTICLE{Channell1990, |
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+ |
author = {P. J. Channell and C. Scovel}, |
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+ |
title = {Symplectic Integration of Hamiltonian-Systems}, |
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+ |
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+ |
year = {1990}, |
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+ |
volume = {3}, |
696 |
+ |
pages = {231-259}, |
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+ |
number = {2}, |
698 |
+ |
month = {may}, |
699 |
+ |
annote = {Dk631 Times Cited:152 Cited References Count:34}, |
700 |
+ |
issn = {0951-7715}, |
701 |
+ |
uri = {<Go to ISI>://A1990DK63100001}, |
702 |
+ |
} |
703 |
+ |
|
704 |
+ |
@ARTICLE{Chen2003, |
705 |
+ |
author = {B. Chen and F. Solis}, |
706 |
+ |
title = {Explicit mixed finite order Runge-Kutta methods}, |
707 |
+ |
journal = {Applied Numerical Mathematics}, |
708 |
+ |
year = {2003}, |
709 |
+ |
volume = {44}, |
710 |
+ |
pages = {21-30}, |
711 |
+ |
number = {1-2}, |
712 |
+ |
month = {Jan}, |
713 |
+ |
abstract = {We investigate the asymptotic behavior of systems of nonlinear differential |
714 |
+ |
equations and introduce a family of mixed methods from combinations |
715 |
+ |
of explicit Runge-Kutta methods. These methods have better stability |
716 |
+ |
behavior than traditional Runge-Kutta methods and generally extend |
717 |
+ |
the range of validity of the calculated solutions. These methods |
718 |
+ |
also give a way of determining if the numerical solutions are real |
719 |
+ |
or spurious. Emphasis is put on examples coming from mathematical |
720 |
+ |
models in ecology. (C) 2002 IMACS. Published by Elsevier Science |
721 |
+ |
B.V. All rights reserved.}, |
722 |
+ |
annote = {633ZD Times Cited:0 Cited References Count:9}, |
723 |
+ |
issn = {0168-9274}, |
724 |
+ |
uri = {<Go to ISI>://000180314200002}, |
725 |
|
} |
726 |
|
|
727 |
|
@ARTICLE{Cheung2004, |
1174 |
|
annote = {704QL Times Cited:48 Cited References Count:60}, |
1175 |
|
issn = {0022-2836}, |
1176 |
|
uri = {<Go to ISI>://000184351300022}, |
1177 |
+ |
} |
1178 |
+ |
|
1179 |
+ |
@ARTICLE{Greengard1994, |
1180 |
+ |
author = {L. Greengard}, |
1181 |
+ |
title = {Fast Algorithms for Classical Physics}, |
1182 |
+ |
journal = {Science}, |
1183 |
+ |
year = {1994}, |
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+ |
volume = {265}, |
1185 |
+ |
pages = {909-914}, |
1186 |
+ |
number = {5174}, |
1187 |
+ |
month = {Aug 12}, |
1188 |
+ |
abstract = {Some of the recently developed fast summation methods that have arisen |
1189 |
+ |
in scientific computing are described. These methods require an |
1190 |
+ |
amount of work proportional to N or N log N to evaluate all pairwise |
1191 |
+ |
interactions in an ensemble of N particles. Traditional methods, |
1192 |
+ |
by contrast, require an amount of work proportional to N-2. AS a |
1193 |
+ |
result, large-scale simulations can be carried out using only modest |
1194 |
+ |
computer resources. In combination with supercomputers, it is possible |
1195 |
+ |
to address questions that were previously out of reach. Problems |
1196 |
+ |
from diffusion, gravitation, and wave propagation are considered.}, |
1197 |
+ |
annote = {Pb499 Times Cited:99 Cited References Count:44}, |
1198 |
+ |
issn = {0036-8075}, |
1199 |
+ |
uri = {<Go to ISI>://A1994PB49900031}, |
1200 |
+ |
} |
1201 |
+ |
|
1202 |
+ |
@ARTICLE{Greengard1987, |
1203 |
+ |
author = {L. Greengard and V. Rokhlin}, |
1204 |
+ |
title = {A Fast Algorithm for Particle Simulations}, |
1205 |
+ |
journal = {Journal of Computational Physics}, |
1206 |
+ |
year = {1987}, |
1207 |
+ |
volume = {73}, |
1208 |
+ |
pages = {325-348}, |
1209 |
+ |
number = {2}, |
1210 |
+ |
month = {Dec}, |
1211 |
+ |
annote = {L0498 Times Cited:899 Cited References Count:7}, |
1212 |
+ |
issn = {0021-9991}, |
1213 |
+ |
uri = {<Go to ISI>://A1987L049800006}, |
1214 |
|
} |
1215 |
|
|
1216 |
+ |
@ARTICLE{Hairer1997, |
1217 |
+ |
author = {E. Hairer and C. Lubich}, |
1218 |
+ |
title = {The life-span of backward error analysis for numerical integrators}, |
1219 |
+ |
journal = {Numerische Mathematik}, |
1220 |
+ |
year = {1997}, |
1221 |
+ |
volume = {76}, |
1222 |
+ |
pages = {441-462}, |
1223 |
+ |
number = {4}, |
1224 |
+ |
month = {Jun}, |
1225 |
+ |
abstract = {Backward error analysis is a useful tool for the study of numerical |
1226 |
+ |
approximations to ordinary differential equations. The numerical |
1227 |
+ |
solution is formally interpreted as the exact solution of a perturbed |
1228 |
+ |
differential equation, given as a formal and usually divergent series |
1229 |
+ |
in powers of the step size. For a rigorous analysis, this series |
1230 |
+ |
has to be truncated. In this article we study the influence of this |
1231 |
+ |
truncation to the difference between the numerical solution and |
1232 |
+ |
the exact solution of the perturbed differential equation. Results |
1233 |
+ |
on the long-time behaviour of numerical solutions are obtained in |
1234 |
+ |
this way. We present applications to the numerical phase portrait |
1235 |
+ |
near hyperbolic equilibrium points, to asymptotically stable periodic |
1236 |
+ |
orbits and Hopf bifurcation, and to energy conservation and approximation |
1237 |
+ |
of invariant tori in Hamiltonian systems.}, |
1238 |
+ |
annote = {Xj488 Times Cited:50 Cited References Count:19}, |
1239 |
+ |
issn = {0029-599X}, |
1240 |
+ |
uri = {<Go to ISI>://A1997XJ48800002}, |
1241 |
+ |
} |
1242 |
+ |
|
1243 |
|
@ARTICLE{Hao1993, |
1244 |
|
author = {M. H. Hao and M. R. Pincus and S. Rackovsky and H. A. Scheraga}, |
1245 |
|
title = {Unfolding and Refolding of the Native Structure of Bovine Pancreatic |
1372 |
|
uri = {<Go to ISI>://A1992JU25100002}, |
1373 |
|
} |
1374 |
|
|
1375 |
+ |
@BOOK{Hockney1981, |
1376 |
+ |
title = {Computer Simulation Using Particles}, |
1377 |
+ |
publisher = {McGraw-Hill}, |
1378 |
+ |
year = {1981}, |
1379 |
+ |
author = {R.W. Hockney and J.W. Eastwood}, |
1380 |
+ |
address = {New York}, |
1381 |
+ |
} |
1382 |
+ |
|
1383 |
|
@ARTICLE{Huh2004, |
1384 |
|
author = {Y. Huh and N. M. Cann}, |
1385 |
|
title = {Discrimination in isotropic, nematic, and smectic phases of chiral |
1454 |
|
year = {2003}, |
1455 |
|
volume = {331}, |
1456 |
|
pages = {281-299}, |
1457 |
+ |
} |
1458 |
+ |
|
1459 |
+ |
@ARTICLE{Torre1977, |
1460 |
+ |
author = {Jose Garcia De La Torre, V.A. Bloomfield}, |
1461 |
+ |
title = {Hydrodynamic properties of macromolecular complexes. I. Translation}, |
1462 |
+ |
journal = {Biopolymers}, |
1463 |
+ |
year = {1977}, |
1464 |
+ |
volume = {16}, |
1465 |
+ |
pages = {1747-1763}, |
1466 |
|
} |
1467 |
|
|
1468 |
+ |
@ARTICLE{Kane2000, |
1469 |
+ |
author = {C. Kane and J. E. Marsden and M. Ortiz and M. West}, |
1470 |
+ |
title = {Variational integrators and the Newmark algorithm for conservative |
1471 |
+ |
and dissipative mechanical systems}, |
1472 |
+ |
journal = {International Journal for Numerical Methods in Engineering}, |
1473 |
+ |
year = {2000}, |
1474 |
+ |
volume = {49}, |
1475 |
+ |
pages = {1295-1325}, |
1476 |
+ |
number = {10}, |
1477 |
+ |
month = {Dec 10}, |
1478 |
+ |
abstract = {The purpose of this work is twofold. First, we demonstrate analytically |
1479 |
+ |
that the classical Newmark family as well as related integration |
1480 |
+ |
algorithms are variational in the sense of the Veselov formulation |
1481 |
+ |
of discrete mechanics. Such variational algorithms are well known |
1482 |
+ |
to be symplectic and momentum preserving and to often have excellent |
1483 |
+ |
global energy behaviour. This analytical result is verified through |
1484 |
+ |
numerical examples and is believed to be one of the primary reasons |
1485 |
+ |
that this class of algorithms performs so well. Second, we develop |
1486 |
+ |
algorithms for mechanical systems with forcing, and in particular, |
1487 |
+ |
for dissipative systems. In this case, we develop integrators that |
1488 |
+ |
are based on a discretization of the Lagrange d'Alembert principle |
1489 |
+ |
as well as on a variational formulation of dissipation. It is demonstrated |
1490 |
+ |
that these types of structured integrators have good numerical behaviour |
1491 |
+ |
in terms of obtaining the correct amounts by which the energy changes |
1492 |
+ |
over the integration run. Copyright (C) 2000 John Wiley & Sons, |
1493 |
+ |
Ltd.}, |
1494 |
+ |
annote = {373CJ Times Cited:30 Cited References Count:41}, |
1495 |
+ |
issn = {0029-5981}, |
1496 |
+ |
uri = {<Go to ISI>://000165270600004}, |
1497 |
+ |
} |
1498 |
+ |
|
1499 |
|
@ARTICLE{Klimov1997, |
1500 |
|
author = {D. K. Klimov and D. Thirumalai}, |
1501 |
|
title = {Viscosity dependence of the folding rates of proteins}, |
1521 |
|
uri = {<Go to ISI>://A1997XK29300035}, |
1522 |
|
} |
1523 |
|
|
1524 |
+ |
@ARTICLE{Kol1997, |
1525 |
+ |
author = {A. Kol and B. B. Laird and B. J. Leimkuhler}, |
1526 |
+ |
title = {A symplectic method for rigid-body molecular simulation}, |
1527 |
+ |
journal = {Journal of Chemical Physics}, |
1528 |
+ |
year = {1997}, |
1529 |
+ |
volume = {107}, |
1530 |
+ |
pages = {2580-2588}, |
1531 |
+ |
number = {7}, |
1532 |
+ |
month = {Aug 15}, |
1533 |
+ |
abstract = {Rigid-body molecular dynamics simulations typically are performed |
1534 |
+ |
in a quaternion representation. The nonseparable form of the Hamiltonian |
1535 |
+ |
in quaternions prevents the use of a standard leapfrog (Verlet) |
1536 |
+ |
integrator, so nonsymplectic Runge-Kutta, multistep, or extrapolation |
1537 |
+ |
methods are generally used, This is unfortunate since symplectic |
1538 |
+ |
methods like Verlet exhibit superior energy conservation in long-time |
1539 |
+ |
integrations. In this article, we describe an alternative method, |
1540 |
+ |
which we call RSHAKE (for rotation-SHAKE), in which the entire rotation |
1541 |
+ |
matrix is evolved (using the scheme of McLachlan and Scovel [J. |
1542 |
+ |
Nonlin. Sci, 16 233 (1995)]) in tandem with the particle positions. |
1543 |
+ |
We employ a fast approximate Newton solver to preserve the orthogonality |
1544 |
+ |
of the rotation matrix. We test our method on a system of soft-sphere |
1545 |
+ |
dipoles and compare with quaternion evolution using a 4th-order |
1546 |
+ |
predictor-corrector integrator, Although the short-time error of |
1547 |
+ |
the quaternion algorithm is smaller for fixed time step than that |
1548 |
+ |
for RSHAKE, the quaternion scheme exhibits an energy drift which |
1549 |
+ |
is not observed in simulations with RSHAKE, hence a fixed energy |
1550 |
+ |
tolerance can be achieved by using a larger time step, The superiority |
1551 |
+ |
of RSHAKE increases with system size. (C) 1997 American Institute |
1552 |
+ |
of Physics.}, |
1553 |
+ |
annote = {Xq332 Times Cited:11 Cited References Count:18}, |
1554 |
+ |
issn = {0021-9606}, |
1555 |
+ |
uri = {<Go to ISI>://A1997XQ33200046}, |
1556 |
+ |
} |
1557 |
+ |
|
1558 |
|
@ARTICLE{Lansac2001, |
1559 |
|
author = {Y. Lansac and M. A. Glaser and N. A. Clark}, |
1560 |
|
title = {Microscopic structure and dynamics of a partial bilayer smectic liquid |
1629 |
|
edition = {2nd}, |
1630 |
|
} |
1631 |
|
|
1632 |
+ |
@ARTICLE{Leimkuhler1999, |
1633 |
+ |
author = {B. Leimkuhler}, |
1634 |
+ |
title = {Reversible adaptive regularization: perturbed Kepler motion and classical |
1635 |
+ |
atomic trajectories}, |
1636 |
+ |
journal = {Philosophical Transactions of the Royal Society of London Series |
1637 |
+ |
a-Mathematical Physical and Engineering Sciences}, |
1638 |
+ |
year = {1999}, |
1639 |
+ |
volume = {357}, |
1640 |
+ |
pages = {1101-1133}, |
1641 |
+ |
number = {1754}, |
1642 |
+ |
month = {Apr 15}, |
1643 |
+ |
abstract = {Reversible and adaptive integration methods based on Kustaanheimo-Stiefel |
1644 |
+ |
regularization and modified Sundman transformations are applied |
1645 |
+ |
to simulate general perturbed Kepler motion and to compute classical |
1646 |
+ |
trajectories of atomic systems (e.g. Rydberg atoms). The new family |
1647 |
+ |
of reversible adaptive regularization methods also conserves angular |
1648 |
+ |
momentum and exhibits superior energy conservation and numerical |
1649 |
+ |
stability in long-time integrations. The schemes are appropriate |
1650 |
+ |
for scattering, for astronomical calculations of escape time and |
1651 |
+ |
long-term stability, and for classical and semiclassical studies |
1652 |
+ |
of atomic dynamics. The components of an algorithm for trajectory |
1653 |
+ |
calculations are described. Numerical experiments illustrate the |
1654 |
+ |
effectiveness of the reversible approach.}, |
1655 |
+ |
annote = {199EE Times Cited:11 Cited References Count:48}, |
1656 |
+ |
issn = {1364-503X}, |
1657 |
+ |
uri = {<Go to ISI>://000080466800007}, |
1658 |
+ |
} |
1659 |
+ |
|
1660 |
|
@BOOK{Leimkuhler2004, |
1661 |
|
title = {Simulating Hamiltonian Dynamics}, |
1662 |
|
publisher = {Cambridge University Press}, |
1733 |
|
uri = {<Go to ISI>://000234826102043}, |
1734 |
|
} |
1735 |
|
|
1736 |
+ |
@ARTICLE{Luty1994, |
1737 |
+ |
author = {B. A. Luty and M. E. Davis and I. G. Tironi and W. F. Vangunsteren}, |
1738 |
+ |
title = {A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods |
1739 |
+ |
for Calculating Electrostatic Interactions in Periodic Molecular-Systems}, |
1740 |
+ |
journal = {Molecular Simulation}, |
1741 |
+ |
year = {1994}, |
1742 |
+ |
volume = {14}, |
1743 |
+ |
pages = {11-20}, |
1744 |
+ |
number = {1}, |
1745 |
+ |
abstract = {We compare the Particle-Particle Particle-Mesh (PPPM) and Ewald methods |
1746 |
+ |
for calculating electrostatic interactions in periodic molecular |
1747 |
+ |
systems. A brief comparison of the theories shows that the methods |
1748 |
+ |
are very similar differing mainly in the technique which is used |
1749 |
+ |
to perform the ''k-space'' or mesh calculation. Because the PPPM |
1750 |
+ |
utilizes the highly efficient numerical Fast Fourier Transform (FFT) |
1751 |
+ |
method it requires significantly less computational effort than |
1752 |
+ |
the Ewald method and scale's almost linearly with system size.}, |
1753 |
+ |
annote = {Qf464 Times Cited:50 Cited References Count:20}, |
1754 |
+ |
issn = {0892-7022}, |
1755 |
+ |
uri = {<Go to ISI>://A1994QF46400002}, |
1756 |
+ |
} |
1757 |
+ |
|
1758 |
|
@BOOK{Marion1990, |
1759 |
|
title = {Classical Dynamics of Particles and Systems}, |
1760 |
|
publisher = {Academic Press}, |
1764 |
|
edition = {2rd}, |
1765 |
|
} |
1766 |
|
|
1767 |
+ |
@ARTICLE{Marsden1998, |
1768 |
+ |
author = {J. E. Marsden and G. W. Patrick and S. Shkoller}, |
1769 |
+ |
title = {Multisymplectic geometry, variational integrators, and nonlinear |
1770 |
+ |
PDEs}, |
1771 |
+ |
journal = {Communications in Mathematical Physics}, |
1772 |
+ |
year = {1998}, |
1773 |
+ |
volume = {199}, |
1774 |
+ |
pages = {351-395}, |
1775 |
+ |
number = {2}, |
1776 |
+ |
month = {Dec}, |
1777 |
+ |
abstract = {This paper presents a geometric-variational approach to continuous |
1778 |
+ |
and discrete mechanics and field theories. Using multisymplectic |
1779 |
+ |
geometry, we show that the existence of the fundamental geometric |
1780 |
+ |
structures as well as their preservation along solutions can be |
1781 |
+ |
obtained directly from the variational principle. In particular, |
1782 |
+ |
we prove that a unique multisymplectic structure is obtained by |
1783 |
+ |
taking the derivative of an action function, and use this structure |
1784 |
+ |
to prove covariant generalizations of conservation of symplecticity |
1785 |
+ |
and Noether's theorem. Natural discretization schemes for PDEs, |
1786 |
+ |
which have these important preservation properties, then follow |
1787 |
+ |
by choosing a discrete action functional. In the case of mechanics, |
1788 |
+ |
we recover the variational symplectic integrators of Veselov type, |
1789 |
+ |
while for PDEs we obtain covariant spacetime integrators which conserve |
1790 |
+ |
the corresponding discrete multisymplectic form as well as the discrete |
1791 |
+ |
momentum mappings corresponding to symmetries. We show that the |
1792 |
+ |
usual notion of symplecticity along an infinite-dimensional space |
1793 |
+ |
of fields can be naturally obtained by making a spacetime split. |
1794 |
+ |
All of the aspects of our method are demonstrated with a nonlinear |
1795 |
+ |
sine-Gordon equation, including computational results and a comparison |
1796 |
+ |
with other discretization schemes.}, |
1797 |
+ |
annote = {154RH Times Cited:88 Cited References Count:36}, |
1798 |
+ |
issn = {0010-3616}, |
1799 |
+ |
uri = {<Go to ISI>://000077902200006}, |
1800 |
+ |
} |
1801 |
+ |
|
1802 |
|
@ARTICLE{McLachlan1993, |
1803 |
|
author = {R.~I McLachlan}, |
1804 |
|
title = {Explicit Lie-Poisson integration and the Euler equations}, |
1808 |
|
pages = {3043-3046}, |
1809 |
|
} |
1810 |
|
|
1811 |
+ |
@ARTICLE{McLachlan1998a, |
1812 |
+ |
author = {R. I. McLachlan and G. R. W. Quispel}, |
1813 |
+ |
title = {Generating functions for dynamical systems with symmetries, integrals, |
1814 |
+ |
and differential invariants}, |
1815 |
+ |
journal = {Physica D}, |
1816 |
+ |
year = {1998}, |
1817 |
+ |
volume = {112}, |
1818 |
+ |
pages = {298-309}, |
1819 |
+ |
number = {1-2}, |
1820 |
+ |
month = {Jan 15}, |
1821 |
+ |
abstract = {We give a survey and some new examples of generating functions for |
1822 |
+ |
systems with symplectic structure, systems with a first integral, |
1823 |
+ |
systems that preserve volume, and systems with symmetries and/or |
1824 |
+ |
time-reversing symmetries. Both ODEs and maps are treated, and we |
1825 |
+ |
discuss how generating functions may be used in the structure-preserving |
1826 |
+ |
numerical integration of ODEs with the above properties.}, |
1827 |
+ |
annote = {Yt049 Times Cited:7 Cited References Count:26}, |
1828 |
+ |
issn = {0167-2789}, |
1829 |
+ |
uri = {<Go to ISI>://000071558900021}, |
1830 |
+ |
} |
1831 |
+ |
|
1832 |
+ |
@ARTICLE{McLachlan1998, |
1833 |
+ |
author = {R. I. McLachlan and G. R. W. Quispel and G. S. Turner}, |
1834 |
+ |
title = {Numerical integrators that preserve symmetries and reversing symmetries}, |
1835 |
+ |
journal = {Siam Journal on Numerical Analysis}, |
1836 |
+ |
year = {1998}, |
1837 |
+ |
volume = {35}, |
1838 |
+ |
pages = {586-599}, |
1839 |
+ |
number = {2}, |
1840 |
+ |
month = {Apr}, |
1841 |
+ |
abstract = {We consider properties of flows, the relationships between them, and |
1842 |
+ |
whether numerical integrators can be made to preserve these properties. |
1843 |
+ |
This is done in the context of automorphisms and antiautomorphisms |
1844 |
+ |
of a certain group generated by maps associated to vector fields. |
1845 |
+ |
This new framework unifies several known constructions. We also |
1846 |
+ |
use the concept of #covariance# of a numerical method with respect |
1847 |
+ |
to a group of coordinate transformations. The main application is |
1848 |
+ |
to explore the relationship between spatial symmetries, reversing |
1849 |
+ |
symmetries, and time symmetry of flows and numerical integrators.}, |
1850 |
+ |
annote = {Zc449 Times Cited:14 Cited References Count:33}, |
1851 |
+ |
issn = {0036-1429}, |
1852 |
+ |
uri = {<Go to ISI>://000072580500010}, |
1853 |
+ |
} |
1854 |
+ |
|
1855 |
|
@ARTICLE{McLachlan2005, |
1856 |
|
author = {R. I. McLachlan and A. Zanna}, |
1857 |
|
title = {The discrete Moser-Veselov algorithm for the free rigid body, revisited}, |
2069 |
|
annote = {491UW Times Cited:48 Cited References Count:25}, |
2070 |
|
issn = {0021-9606}, |
2071 |
|
uri = {<Go to ISI>://000172129300049}, |
2072 |
+ |
} |
2073 |
+ |
|
2074 |
+ |
@BOOK{Olver1986, |
2075 |
+ |
title = {Applications of Lie groups to differential equatitons}, |
2076 |
+ |
publisher = {Springer}, |
2077 |
+ |
year = {1986}, |
2078 |
+ |
author = {P.J. Olver}, |
2079 |
+ |
address = {New York}, |
2080 |
+ |
} |
2081 |
+ |
|
2082 |
+ |
@ARTICLE{Omelyan1998, |
2083 |
+ |
author = {I. P. Omelyan}, |
2084 |
+ |
title = {On the numerical integration of motion for rigid polyatomics: The |
2085 |
+ |
modified quaternion approach}, |
2086 |
+ |
journal = {Computers in Physics}, |
2087 |
+ |
year = {1998}, |
2088 |
+ |
volume = {12}, |
2089 |
+ |
pages = {97-103}, |
2090 |
+ |
number = {1}, |
2091 |
+ |
month = {Jan-Feb}, |
2092 |
+ |
abstract = {A revised version of the quaternion approach for numerical integration |
2093 |
+ |
of the equations of motion for rigid polyatomic molecules is proposed. |
2094 |
+ |
The modified approach is based on a formulation of the quaternion |
2095 |
+ |
dynamics with constraints. This allows one to resolve the rigidity |
2096 |
+ |
problem rigorously using constraint forces. It is shown that the |
2097 |
+ |
procedure for preservation of molecular rigidity can be realized |
2098 |
+ |
particularly simply within the Verlet algorithm in velocity form. |
2099 |
+ |
We demonstrate that the method presented leads to an improved numerical |
2100 |
+ |
stability with respect to the usual quaternion rescaling scheme |
2101 |
+ |
and it is roughly as good as the cumbersome atomic-constraint technique. |
2102 |
+ |
(C) 1998 American Institute of Physics.}, |
2103 |
+ |
annote = {Yx279 Times Cited:12 Cited References Count:28}, |
2104 |
+ |
issn = {0894-1866}, |
2105 |
+ |
uri = {<Go to ISI>://000072024300025}, |
2106 |
|
} |
2107 |
|
|
2108 |
+ |
@ARTICLE{Omelyan1998a, |
2109 |
+ |
author = {I. P. Omelyan}, |
2110 |
+ |
title = {Algorithm for numerical integration of the rigid-body equations of |
2111 |
+ |
motion}, |
2112 |
+ |
journal = {Physical Review E}, |
2113 |
+ |
year = {1998}, |
2114 |
+ |
volume = {58}, |
2115 |
+ |
pages = {1169-1172}, |
2116 |
+ |
number = {1}, |
2117 |
+ |
month = {Jul}, |
2118 |
+ |
abstract = {An algorithm for numerical integration of the rigid-body equations |
2119 |
+ |
of motion is proposed. The algorithm uses the leapfrog scheme and |
2120 |
+ |
the quantities involved are angular velocities and orientational |
2121 |
+ |
variables that can be expressed in terms of either principal axes |
2122 |
+ |
or quaternions. Due to specific features of the algorithm, orthonormality |
2123 |
+ |
and unit norms of the orientational variables are integrals of motion, |
2124 |
+ |
despite an approximate character of the produced trajectories. It |
2125 |
+ |
is shown that the method presented appears to be the most efficient |
2126 |
+ |
among all such algorithms known.}, |
2127 |
+ |
annote = {101XL Times Cited:8 Cited References Count:22}, |
2128 |
+ |
issn = {1063-651X}, |
2129 |
+ |
uri = {<Go to ISI>://000074893400151}, |
2130 |
+ |
} |
2131 |
+ |
|
2132 |
|
@ARTICLE{Orlandi2006, |
2133 |
|
author = {S. Orlandi and R. Berardi and J. Steltzer and C. Zannoni}, |
2134 |
|
title = {A Monte Carlo study of the mesophases formed by polar bent-shaped |
2154 |
|
uri = {<Go to ISI>://000236464000072}, |
2155 |
|
} |
2156 |
|
|
2157 |
+ |
@ARTICLE{Owren1992, |
2158 |
+ |
author = {B. Owren and M. Zennaro}, |
2159 |
+ |
title = {Derivation of Efficient, Continuous, Explicit Runge-Kutta Methods}, |
2160 |
+ |
journal = {Siam Journal on Scientific and Statistical Computing}, |
2161 |
+ |
year = {1992}, |
2162 |
+ |
volume = {13}, |
2163 |
+ |
pages = {1488-1501}, |
2164 |
+ |
number = {6}, |
2165 |
+ |
month = {Nov}, |
2166 |
+ |
abstract = {Continuous, explicit Runge-Kutta methods with the minimal number of |
2167 |
+ |
stages are considered. These methods are continuously differentiable |
2168 |
+ |
if and only if one of the stages is the FSAL evaluation. A characterization |
2169 |
+ |
of a subclass of these methods is developed for orders 3, 4, and |
2170 |
+ |
5. It is shown how the free parameters of these methods can be used |
2171 |
+ |
either to minimize the continuous truncation error coefficients |
2172 |
+ |
or to maximize the stability region. As a representative for these |
2173 |
+ |
methods the fifth-order method with minimized error coefficients |
2174 |
+ |
is chosen, supplied with an error estimation method, and analysed |
2175 |
+ |
by using the DETEST software. The results are compared with a similar |
2176 |
+ |
implementation of the Dormand-Prince 5(4) pair with interpolant, |
2177 |
+ |
showing a significant advantage in the new method for the chosen |
2178 |
+ |
problems.}, |
2179 |
+ |
annote = {Ju936 Times Cited:25 Cited References Count:20}, |
2180 |
+ |
issn = {0196-5204}, |
2181 |
+ |
uri = {<Go to ISI>://A1992JU93600013}, |
2182 |
+ |
} |
2183 |
+ |
|
2184 |
|
@ARTICLE{Palacios1998, |
2185 |
|
author = {J. L. Garcia-Palacios and F. J. Lazaro}, |
2186 |
|
title = {Langevin-dynamics study of the dynamical properties of small magnetic |
2266 |
|
annote = {Akb93 Times Cited:71 Cited References Count:12}, |
2267 |
|
issn = {0021-9991}, |
2268 |
|
uri = {<Go to ISI>://A1985AKB9300008}, |
2269 |
+ |
} |
2270 |
+ |
|
2271 |
+ |
@ARTICLE{Rotne1969, |
2272 |
+ |
author = {F. Perrin}, |
2273 |
+ |
title = {Variational treatment of hydrodynamic interaction in polymers}, |
2274 |
+ |
journal = {J. Chem. Phys.}, |
2275 |
+ |
year = {1969}, |
2276 |
+ |
volume = {50}, |
2277 |
+ |
pages = {4831¨C4837}, |
2278 |
+ |
} |
2279 |
+ |
|
2280 |
+ |
@ARTICLE{Perrin1936, |
2281 |
+ |
author = {F. Perrin}, |
2282 |
+ |
title = {Mouvement brownien d'un ellipsoid(II). Rotation libre et depolarisation |
2283 |
+ |
des fluorescences. Translation et diffusion de moleculese ellipsoidales}, |
2284 |
+ |
journal = {J. Phys. Radium}, |
2285 |
+ |
year = {1936}, |
2286 |
+ |
volume = {7}, |
2287 |
+ |
pages = {1-11}, |
2288 |
+ |
} |
2289 |
+ |
|
2290 |
+ |
@ARTICLE{Perrin1934, |
2291 |
+ |
author = {F. Perrin}, |
2292 |
+ |
title = {Mouvement brownien d'un ellipsoid(I). Dispersion dielectrique pour |
2293 |
+ |
des molecules ellipsoidales}, |
2294 |
+ |
journal = {J. Phys. Radium}, |
2295 |
+ |
year = {1934}, |
2296 |
+ |
volume = {5}, |
2297 |
+ |
pages = {497-511}, |
2298 |
|
} |
2299 |
|
|
2300 |
|
@ARTICLE{Petrache1998, |
2401 |
|
uri = {<Go to ISI>://000235990500001}, |
2402 |
|
} |
2403 |
|
|
2404 |
+ |
@ARTICLE{Reich1999, |
2405 |
+ |
author = {S. Reich}, |
2406 |
+ |
title = {Backward error analysis for numerical integrators}, |
2407 |
+ |
journal = {Siam Journal on Numerical Analysis}, |
2408 |
+ |
year = {1999}, |
2409 |
+ |
volume = {36}, |
2410 |
+ |
pages = {1549-1570}, |
2411 |
+ |
number = {5}, |
2412 |
+ |
month = {Sep 8}, |
2413 |
+ |
abstract = {Backward error analysis has become an important tool for understanding |
2414 |
+ |
the long time behavior of numerical integration methods. This is |
2415 |
+ |
true in particular for the integration of Hamiltonian systems where |
2416 |
+ |
backward error analysis can be used to show that a symplectic method |
2417 |
+ |
will conserve energy over exponentially long periods of time. Such |
2418 |
+ |
results are typically based on two aspects of backward error analysis: |
2419 |
+ |
(i) It can be shown that the modified vector fields have some qualitative |
2420 |
+ |
properties which they share with the given problem and (ii) an estimate |
2421 |
+ |
is given for the difference between the best interpolating vector |
2422 |
+ |
field and the numerical method. These aspects have been investigated |
2423 |
+ |
recently, for example, by Benettin and Giorgilli in [J. Statist. |
2424 |
+ |
Phys., 74 (1994), pp. 1117-1143], by Hairer in [Ann. Numer. Math., |
2425 |
+ |
1 (1994), pp. 107-132], and by Hairer and Lubich in [Numer. Math., |
2426 |
+ |
76 (1997), pp. 441-462]. In this paper we aim at providing a unifying |
2427 |
+ |
framework and a simplification of the existing results and corresponding |
2428 |
+ |
proofs. Our approach to backward error analysis is based on a simple |
2429 |
+ |
recursive definition of the modified vector fields that does not |
2430 |
+ |
require explicit Taylor series expansion of the numerical method |
2431 |
+ |
and the corresponding flow maps as in the above-cited works. As |
2432 |
+ |
an application we discuss the long time integration of chaotic Hamiltonian |
2433 |
+ |
systems and the approximation of time averages along numerically |
2434 |
+ |
computed trajectories.}, |
2435 |
+ |
annote = {237HV Times Cited:43 Cited References Count:41}, |
2436 |
+ |
issn = {0036-1429}, |
2437 |
+ |
uri = {<Go to ISI>://000082650600010}, |
2438 |
+ |
} |
2439 |
+ |
|
2440 |
|
@ARTICLE{Ros2005, |
2441 |
|
author = {M. B. Ros and J. L. Serrano and M. R. {de la Fuente} and C. L. Folcia}, |
2442 |
|
title = {Banana-shaped liquid crystals: a new field to explore}, |
2482 |
|
annote = {985FW Times Cited:0 Cited References Count:30}, |
2483 |
|
issn = {1292-8941}, |
2484 |
|
uri = {<Go to ISI>://000233363300002}, |
2485 |
+ |
} |
2486 |
+ |
|
2487 |
+ |
@ARTICLE{Ryckaert1977, |
2488 |
+ |
author = {J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen}, |
2489 |
+ |
title = {Numerical-Integration of Cartesian Equations of Motion of a System |
2490 |
+ |
with Constraints - Molecular-Dynamics of N-Alkanes}, |
2491 |
+ |
journal = {Journal of Computational Physics}, |
2492 |
+ |
year = {1977}, |
2493 |
+ |
volume = {23}, |
2494 |
+ |
pages = {327-341}, |
2495 |
+ |
number = {3}, |
2496 |
+ |
annote = {Cz253 Times Cited:3680 Cited References Count:7}, |
2497 |
+ |
issn = {0021-9991}, |
2498 |
+ |
uri = {<Go to ISI>://A1977CZ25300007}, |
2499 |
|
} |
2500 |
|
|
2501 |
+ |
@ARTICLE{Sagui1999, |
2502 |
+ |
author = {C. Sagui and T. A. Darden}, |
2503 |
+ |
title = {Molecular dynamics simulations of biomolecules: Long-range electrostatic |
2504 |
+ |
effects}, |
2505 |
+ |
journal = {Annual Review of Biophysics and Biomolecular Structure}, |
2506 |
+ |
year = {1999}, |
2507 |
+ |
volume = {28}, |
2508 |
+ |
pages = {155-179}, |
2509 |
+ |
abstract = {Current computer simulations of biomolecules typically make use of |
2510 |
+ |
classical molecular dynamics methods, as a very large number (tens |
2511 |
+ |
to hundreds of thousands) of atoms are involved over timescales |
2512 |
+ |
of many nanoseconds. The methodology for treating short-range bonded |
2513 |
+ |
and van der Waals interactions has matured. However, long-range |
2514 |
+ |
electrostatic interactions still represent a bottleneck in simulations. |
2515 |
+ |
In this article, we introduce the basic issues for an accurate representation |
2516 |
+ |
of the relevant electrostatic interactions. In spite of the huge |
2517 |
+ |
computational time demanded by most biomolecular systems, it is |
2518 |
+ |
no longer necessary to resort to uncontrolled approximations such |
2519 |
+ |
as the use of cutoffs. In particular, we discuss the Ewald summation |
2520 |
+ |
methods, the fast particle mesh methods, and the fast multipole |
2521 |
+ |
methods. We also review recent efforts to understand the role of |
2522 |
+ |
boundary conditions in systems with long-range interactions, and |
2523 |
+ |
conclude with a short perspective on future trends.}, |
2524 |
+ |
annote = {213KJ Times Cited:126 Cited References Count:73}, |
2525 |
+ |
issn = {1056-8700}, |
2526 |
+ |
uri = {<Go to ISI>://000081271400008}, |
2527 |
+ |
} |
2528 |
+ |
|
2529 |
|
@ARTICLE{Sandu1999, |
2530 |
|
author = {A. Sandu and T. Schlick}, |
2531 |
|
title = {Masking resonance artifacts in force-splitting methods for biomolecular |
2648 |
|
uri = {<Go to ISI>://000227296700019}, |
2649 |
|
} |
2650 |
|
|
2651 |
+ |
@ARTICLE{Shimada1993, |
2652 |
+ |
author = {J. Shimada and H. Kaneko and T. Takada}, |
2653 |
+ |
title = {Efficient Calculations of Coulombic Interactions in Biomolecular |
2654 |
+ |
Simulations with Periodic Boundary-Conditions}, |
2655 |
+ |
journal = {Journal of Computational Chemistry}, |
2656 |
+ |
year = {1993}, |
2657 |
+ |
volume = {14}, |
2658 |
+ |
pages = {867-878}, |
2659 |
+ |
number = {7}, |
2660 |
+ |
month = {Jul}, |
2661 |
+ |
abstract = {To make improved treatments of electrostatic interactions in biomacromolecular |
2662 |
+ |
simulations, two possibilities are considered. The first is the |
2663 |
+ |
famous particle-particle and particle-mesh (PPPM) method developed |
2664 |
+ |
by Hockney and Eastwood, and the second is a new one developed here |
2665 |
+ |
in their spirit but by the use of the multipole expansion technique |
2666 |
+ |
suggested by Ladd. It is then numerically found that the new PPPM |
2667 |
+ |
method gives more accurate results for a two-particle system at |
2668 |
+ |
small separation of particles. Preliminary numerical examination |
2669 |
+ |
of the various computational methods for a single configuration |
2670 |
+ |
of a model BPTI-water system containing about 24,000 particles indicates |
2671 |
+ |
that both of the PPPM methods give far more accurate values with |
2672 |
+ |
reasonable computational cost than do the conventional truncation |
2673 |
+ |
methods. It is concluded the two PPPM methods are nearly comparable |
2674 |
+ |
in overall performance for the many-particle systems, although the |
2675 |
+ |
first method has the drawback that the accuracy in the total electrostatic |
2676 |
+ |
energy is not high for configurations of charged particles randomly |
2677 |
+ |
generated.}, |
2678 |
+ |
annote = {Lh164 Times Cited:27 Cited References Count:47}, |
2679 |
+ |
issn = {0192-8651}, |
2680 |
+ |
uri = {<Go to ISI>://A1993LH16400011}, |
2681 |
+ |
} |
2682 |
+ |
|
2683 |
|
@ARTICLE{Skeel2002, |
2684 |
|
author = {R. D. Skeel and J. A. Izaguirre}, |
2685 |
|
title = {An impulse integrator for Langevin dynamics}, |
2839 |
|
uri = {<Go to ISI>://A1992JE89100044}, |
2840 |
|
} |
2841 |
|
|
2842 |
+ |
@BOOK{Varadarajan1974, |
2843 |
+ |
title = {Lie groups, Lie algebras, and their representations}, |
2844 |
+ |
publisher = {Prentice-Hall}, |
2845 |
+ |
year = {1974}, |
2846 |
+ |
author = {V.S. Varadarajan}, |
2847 |
+ |
address = {New York}, |
2848 |
+ |
} |
2849 |
+ |
|
2850 |
|
@ARTICLE{Wegener1979, |
2851 |
|
author = {W.~A. Wegener, V.~J. Koester and R.~M. Dowben}, |
2852 |
|
title = {A general ellipsoid can not always serve as a modle for the rotational |
2900 |
|
uri = {<Go to ISI>://000186273200027}, |
2901 |
|
} |
2902 |
|
|
2903 |
+ |
@ARTICLE{Wolf1999, |
2904 |
+ |
author = {D. Wolf and P. Keblinski and S. R. Phillpot and J. Eggebrecht}, |
2905 |
+ |
title = {Exact method for the simulation of Coulombic systems by spherically |
2906 |
+ |
truncated, pairwise r(-1) summation}, |
2907 |
+ |
journal = {Journal of Chemical Physics}, |
2908 |
+ |
year = {1999}, |
2909 |
+ |
volume = {110}, |
2910 |
+ |
pages = {8254-8282}, |
2911 |
+ |
number = {17}, |
2912 |
+ |
month = {May 1}, |
2913 |
+ |
abstract = {Based on a recent result showing that the net Coulomb potential in |
2914 |
+ |
condensed ionic systems is rather short ranged, an exact and physically |
2915 |
+ |
transparent method permitting the evaluation of the Coulomb potential |
2916 |
+ |
by direct summation over the r(-1) Coulomb pair potential is presented. |
2917 |
+ |
The key observation is that the problems encountered in determining |
2918 |
+ |
the Coulomb energy by pairwise, spherically truncated r(-1) summation |
2919 |
+ |
are a direct consequence of the fact that the system summed over |
2920 |
+ |
is practically never neutral. A simple method is developed that |
2921 |
+ |
achieves charge neutralization wherever the r(-1) pair potential |
2922 |
+ |
is truncated. This enables the extraction of the Coulomb energy, |
2923 |
+ |
forces, and stresses from a spherically truncated, usually charged |
2924 |
+ |
environment in a manner that is independent of the grouping of the |
2925 |
+ |
pair terms. The close connection of our approach with the Ewald |
2926 |
+ |
method is demonstrated and exploited, providing an efficient method |
2927 |
+ |
for the simulation of even highly disordered ionic systems by direct, |
2928 |
+ |
pairwise r(-1) summation with spherical truncation at rather short |
2929 |
+ |
range, i.e., a method which fully exploits the short-ranged nature |
2930 |
+ |
of the interactions in ionic systems. The method is validated by |
2931 |
+ |
simulations of crystals, liquids, and interfacial systems, such |
2932 |
+ |
as free surfaces and grain boundaries. (C) 1999 American Institute |
2933 |
+ |
of Physics. [S0021-9606(99)51517-1].}, |
2934 |
+ |
annote = {189PD Times Cited:70 Cited References Count:34}, |
2935 |
+ |
issn = {0021-9606}, |
2936 |
+ |
uri = {<Go to ISI>://000079913000008}, |
2937 |
+ |
} |
2938 |
+ |
|
2939 |
+ |
@ARTICLE{Yoshida1990, |
2940 |
+ |
author = {H. Yoshida}, |
2941 |
+ |
title = {Construction of Higher-Order Symplectic Integrators}, |
2942 |
+ |
journal = {Physics Letters A}, |
2943 |
+ |
year = {1990}, |
2944 |
+ |
volume = {150}, |
2945 |
+ |
pages = {262-268}, |
2946 |
+ |
number = {5-7}, |
2947 |
+ |
month = {Nov 12}, |
2948 |
+ |
annote = {Ej798 Times Cited:492 Cited References Count:9}, |
2949 |
+ |
issn = {0375-9601}, |
2950 |
+ |
uri = {<Go to ISI>://A1990EJ79800009}, |
2951 |
+ |
} |
2952 |
+ |
|