Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions.pdfVIP

Konrad-Zuse-Zentrum Takustraße 7 D-14195 Berlin-Dahlem f¨ur Informationstechnik Berlin Germany ILLIA HORENKO MARTIN WEISER Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions ZIB-Report 02-29 (July 2002) Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions ∗, Illia Horenko and Martin Weiser July 30, 2002 Abstract The paper presents a particle method framework for resolving mol- ecular 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. The concept is illustrated by numerical examples for one-dimensional dynamics in double well potential. AMS MSC 2000: 81S30, 65J10, 65M99 Keywords: particle methods, adaptivity, error estimation, classical Li- ouville equation, molecular dynamics ∗Freie Universit¨at Berlin, Arnimallee 2, D-14195 Berlin, Germany, supported by DFG Sonderforschungsbereich 450 1 Introduction