Filtered propagator functional for iterative dynamics of quantum dissipative systems

Published: 1 January 1997| Version 1 | DOI: 10.17632/42dmx59dzp.1
Eunji Sim, Nancy Makri


Abstract We describe a Fortran program which calculates the reduced density matrix of a one-dimensional quantum mechanical continuous or discrete system coupled to a harmonic dissipative environment. The algorithm is based on Feynman's path integral formulation of time-dependent quantum mechanics. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A propagator ... Title of program: FPF Catalogue Id: ADER_v1_0 Nature of problem Calculates the time evolution of the reduced density matrix for a quantum mechanical system coupled to a dissipative environment. Versions of this program held in the CPC repository in Mendeley Data ADER_v1_0; FPF; 10.1016/S0010-4655(96)00130-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics