696
eng
reportzib
0
2002-07-26
2002-07-26
--
Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions
The paper presents a particle method framework for resolving molecular dynamics. Error estimators for both the temporal and spatial discretization are advocated and facilitate a fully adaptive propagation. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase-space packets are used as particles. Simplified variants are discussed shortly, which should prove to be easily implementable in common molecular dynamics codes. A concept is illustrated by numerical examples for one-dimensional dynamics in double well potential.
02-29
697
urn:nbn:de:0297-zib-6967
Appeared in: J. Comput. Chem. 24 (2003) 1921-1929
Illia Horenko
Martin Weiser
ZIB-Report
02-29
eng
uncontrolled
particle methods
eng
uncontrolled
adaptivity
eng
uncontrolled
classical Liouville equation
eng
uncontrolled
molecular dynamics
Informatik, Informationswissenschaft, allgemeine Werke
Equations with linear operators (do not use 65Fxx)
None of the above, but in this section
Phase-space methods including Wigner distributions, etc.
ZIB Allgemein
Weiser, Martin
https://opus4.kobv.de/opus4-zib/files/696/ZR-02-29.ps
https://opus4.kobv.de/opus4-zib/files/696/ZR-02-29.pdf