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 -