--- trunk/tengDissertation/Introduction.tex 2006/04/06 22:06:50 2696 +++ trunk/tengDissertation/Introduction.tex 2006/04/07 05:03:54 2697 @@ -237,41 +237,6 @@ can be rewritten as, \label{introEquation:compactHamiltonian} \end{equation} -\section{\label{introSection:geometricIntegratos}Geometric Integrators} - -\subsection{\label{introSection:symplecticManifold}Symplectic Manifold} -A \emph{manifold} is an abstract mathematical space. It locally -looks like Euclidean space, but when viewed globally, it may have -more complicate structure. A good example of manifold is the surface -of Earth. It seems to be flat locally, but it is round if viewed as -a whole. A \emph{differentiable manifold} (also known as -\emph{smooth manifold}) is a manifold with an open cover in which -the covering neighborhoods are all smoothly isomorphic to one -another. In other words,it is possible to apply calculus on -\emph{differentiable manifold}. A \emph{symplectic manifold} is -defined as a pair $(M, \omega)$ consisting of a \emph{differentiable -manifold} $M$ and a close, non-degenerated, bilinear symplectic -form, $\omega$. One of the motivation to study \emph{symplectic -manifold} in Hamiltonian Mechanics is that a symplectic manifold can -represent all possible configurations of the system and the phase -space of the system can be described by it's cotangent bundle. Every -symplectic manifold is even dimensional. For instance, in Hamilton -equations, coordinate and momentum always appear in pairs. - -A \emph{symplectomorphism} is also known as a \emph{canonical -transformation}. - -Any real-valued differentiable function H on a symplectic manifold -can serve as an energy function or Hamiltonian. Associated to any -Hamiltonian is a Hamiltonian vector field; the integral curves of -the Hamiltonian vector field are solutions to the Hamilton-Jacobi -equations. The Hamiltonian vector field defines a flow on the -symplectic manifold, called a Hamiltonian flow or symplectomorphism. -By Liouville's theorem, Hamiltonian flows preserve the volume form -on the phase space. - -\subsection{\label{Construction of Symplectic Methods}} - \section{\label{introSection:statisticalMechanics}Statistical Mechanics} @@ -312,7 +277,62 @@ will be the best choice\cite{Frenkel1996}. system lends itself to a time averaging approach, the Molecular Dynamics techniques in Sec.~\ref{introSection:molecularDynamics} will be the best choice\cite{Frenkel1996}. + +\section{\label{introSection:geometricIntegratos}Geometric Integrators} +A variety of numerical integrators were proposed to simulate the +motions. They usually begin with an initial conditionals and move +the objects in the direction governed by the differential equations. +However, most of them ignore the hidden physical law contained +within the equations. Since 1990, geometric integrators, which +preserve various phase-flow invariants such as symplectic structure, +volume and time reversal symmetry, are developed to address this +issue. The velocity verlet method, which happens to be a simple +example of symplectic integrator, continues to gain its popularity +in molecular dynamics community. This fact can be partly explained +by its geometric nature. + +\subsection{\label{introSection:symplecticManifold}Symplectic Manifold} +A \emph{manifold} is an abstract mathematical space. It locally +looks like Euclidean space, but when viewed globally, it may have +more complicate structure. A good example of manifold is the surface +of Earth. It seems to be flat locally, but it is round if viewed as +a whole. A \emph{differentiable manifold} (also known as +\emph{smooth manifold}) is a manifold with an open cover in which +the covering neighborhoods are all smoothly isomorphic to one +another. In other words,it is possible to apply calculus on +\emph{differentiable manifold}. A \emph{symplectic manifold} is +defined as a pair $(M, \omega)$ which consisting of a +\emph{differentiable manifold} $M$ and a close, non-degenerated, +bilinear symplectic form, $\omega$. A symplectic form on a vector +space $V$ is a function $\omega(x, y)$ which satisfies +$\omega(\lambda_1x_1+\lambda_2x_2, y) = \lambda_1\omega(x_1, y)+ +\lambda_2\omega(x_2, y)$, $\omega(x, y) = - \omega(y, x)$ and +$\omega(x, x) = 0$. Cross product operation in vector field is an +example of symplectic form. + +One of the motivations to study \emph{symplectic manifold} in +Hamiltonian Mechanics is that a symplectic manifold can represent +all possible configurations of the system and the phase space of the +system can be described by it's cotangent bundle. Every symplectic +manifold is even dimensional. For instance, in Hamilton equations, +coordinate and momentum always appear in pairs. +Let $(M,\omega)$ and $(N, \eta)$ be symplectic manifolds. A map +\[ +f : M \rightarrow N +\] +is a \emph{symplectomorphism} if it is a \emph{diffeomorphims} and +the \emph{pullback} of $\eta$ under f is equal to $\omega$. +Canonical transformation is an example of symplectomorphism in +classical mechanics. According to Liouville's theorem, the +Hamiltonian \emph{flow} or \emph{symplectomorphism} generated by the +Hamiltonian vector filed preserves the volume form on the phase +space, which is the basis of classical statistical mechanics. + +\subsection{\label{introSection:exactFlow}The Exact Flow of ODE} + +\subsection{\label{introSection:hamiltonianSplitting}Hamiltonian Splitting} + \section{\label{introSection:molecularDynamics}Molecular Dynamics} As a special discipline of molecular modeling, Molecular dynamics