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

Lorenz, U.; Saalfrank, P.

doi:10.1063/1.4862739

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

Lorenz, U.·Saalfrank, P.

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Abstract

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.

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

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Lorenz, U., Saalfrank, P.. 2014-01-28. Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations. https://doi.org/10.1063/1.4862739

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