--- trunk/tengDissertation/Introduction.tex 2006/04/12 03:37:46 2702 +++ trunk/tengDissertation/Introduction.tex 2006/04/12 04:13:16 2703 @@ -635,7 +635,7 @@ a \emph{symplectic} flow if it satisfies, Let $\varphi$ be the flow of Hamiltonian vector field, $\varphi$ is a \emph{symplectic} flow if it satisfies, \begin{equation} -'\varphi^T J '\varphi = J. +{\varphi '}^T J \varphi ' = J. \end{equation} According to Liouville's theorem, the symplectic volume is invariant under a Hamiltonian flow, which is the basis for classical @@ -643,7 +643,7 @@ symplectomorphism. As to the Poisson system, field on a symplectic manifold can be shown to be a symplectomorphism. As to the Poisson system, \begin{equation} -'\varphi ^T J '\varphi = J \circ \varphi +{\varphi '}^T J \varphi ' = J \circ \varphi \end{equation} is the property must be preserved by the integrator. @@ -685,11 +685,11 @@ instability \cite{}. However, due to computational pen ordinary implicit Runge-Kutta methods are not suitable for Hamiltonian system. Recently, various high-order explicit Runge--Kutta methods have been developed to overcome this -instability \cite{}. However, due to computational penalty involved -in implementing the Runge-Kutta methods, they do not attract too -much attention from Molecular Dynamics community. Instead, splitting -have been widely accepted since they exploit natural decompositions -of the system\cite{Tuckerman92}. +instability. However, due to computational penalty involved in +implementing the Runge-Kutta methods, they do not attract too much +attention from Molecular Dynamics community. Instead, splitting have +been widely accepted since they exploit natural decompositions of +the system\cite{Tuckerman92}. \subsubsection{\label{introSection:splittingMethod}Splitting Method} @@ -744,7 +744,7 @@ symmetric property, symmetric property, \begin{equation} \varphi _h^{ - 1} = \varphi _{ - h}. -\lable{introEquation:timeReversible} +\label{introEquation:timeReversible} \end{equation} \subsubsection{\label{introSection:exampleSplittingMethod}Example of Splitting Method} @@ -802,7 +802,7 @@ q(\Delta t) = q(0) + \frac{{\Delta t}}{2}\left[ {\dot \frac{{\Delta t}}{{2m}}\dot q(0)} \right], % \label{introEquation:positionVerlet1} \\% % -q(\Delta t) = q(0) + \frac{{\Delta t}}{2}\left[ {\dot q(0) + \dot +q(\Delta t) &= q(0) + \frac{{\Delta t}}{2}\left[ {\dot q(0) + \dot q(\Delta t)} \right]. % \label{introEquation:positionVerlet1} \end{align} @@ -828,11 +828,12 @@ can obtain \] Applying Baker-Campbell-Hausdorff formula to Sprang splitting, we can obtain -\begin{eqnarray} +\begin{eqnarray*} \exp (h X/2)\exp (h Y)\exp (h X/2) & = & \exp (h X + h Y + h^2 -[X,Y]/4 + h^2 [Y,X]/4 \\ & & \mbox{} + h^2 [X,X]/8 + h^2 [Y,Y]/8 + -h^3 [Y,[Y,X]]/12 - h^3 [X,[X,Y]]/24 + \ldots ) -\end{eqnarray} +[X,Y]/4 + h^2 [Y,X]/4 \\ & & \mbox{} + h^2 [X,X]/8 + h^2 [Y,Y]/8 \\ +& & \mbox{} + h^3 [Y,[Y,X]]/12 - h^3 [X,[X,Y]]/24 & & \mbox{} + +\ldots ) +\end{eqnarray*} Since \[ [X,Y] + [Y,X] = 0\] and \[ [X,X] = 0\], the dominant local error of Spring splitting is proportional to $h^3$. The same procedure can be applied to general splitting, of the form