TY - GEN A1 - Horenko, Illia A1 - Weiser, Martin T1 - Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions N2 - 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. T3 - ZIB-Report - 02-29 KW - particle methods KW - adaptivity KW - classical Liouville equation KW - molecular dynamics Y1 - 2002 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6967 ER -