Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.2: Talk

Tuesday, March 24, 2015, 11:30–11:45, PH/HS1

MC-Potfit: Transforming high-dimensional potential energy surfaces into a sum-of-products form using Monte-Carlo methods — •Markus Schröder and Hans-Dieter Meyer — Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg

We present a Monte-Carlo variant of the well known Potfit algorithm [Jäckle at al., J. Chem. Phys. 104, 7974 (1996)] to transform potential energy surfaces into a sum-of-products form. This transformation leads to an enormous reduction of data and in particular to a representation of the potential which is suitable for calculations with the Heidelberg multi-configuration time-dependent Hartree method. The modified Potfit variant uses Monte-Carlo integration techniques and can therefore be used to tackle larger problems than the original Potfit. Furthermore, inclusion of weight functions to emphasize important regions of the potential is straight forward. We present example calculations and discuss benefits and limitations of the algorithm.