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

Journal Article · Tue Jan 28 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4862739· OSTI ID:22255217

Lorenz, U.; Saalfrank, P. ^[1]

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1. Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany)

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.

• OSTI ID: 22255217
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPARATIVE EVALUATIONS
PARTICLES
SIMULATION
TIME DEPENDENCE
WAVE FUNCTIONS