TY - GEN
A1 - Lasser, Caroline
A1 - Röblitz, Susanna
T1 - Computing expectation values for molecular quantum dynamics
N2 - We compute expectation values for the solution of the nuclear Schrödinger equation. The proposed particle method consists of three steps: sampling of the initial Wigner function, classical transport of the sampling points, weighted phase space summation for the final computation of the expectation values. The Egorov theorem guarantees that the algorithm is second order accurate with respect to the semiclassical parameter. We present numerical experiments for a two-dimensional torsional potential with three different sets of initial data and for a six-dimensional Henon-Heiles potential. By construction, the computing times scale linearly with the number of initial sampling points and range between three seconds and one hour.
T3 - ZIB-Report - 09-30
KW - time dependent Schrödinger equation
KW - molecular quantum dynamics
KW - expectation values
KW - Wigner functions
Y1 - 2009
UR - https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/1146
UR - https://nbn-resolving.org/urn:nbn:de:0297-zib-11461
SN - 1438-0064
ER -