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Title: Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations

We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.
Authors:
;  [1]
  1. Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany)
Publication Date:
OSTI Identifier:
22255217
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; PARTICLES; SIMULATION; TIME DEPENDENCE; WAVE FUNCTIONS