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A new variational Monte Carlo trial wavefunction with directional Jastrow functions
Affiliation:1. Department of Environmental Science, Sharda University, Greater Noida., India;2. Environmental Biology Laboratory, Department of Zoology, Patna University, Patna, India;1. Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Center “Kurchatov Institute” (NRC “Kurchatov Institute” - PNPI), 1 Orlova roscha, Gatchina, 188300 Leningrad Region, Russia;2. Saint Petersburg State University, 7/9 Universitetskaya nab., St. Petersburg 199034, Russia;3. Department of Chemistry, M.V. Lomonosov Moscow State University, Leninskie gory 1/3, Moscow 119991, Russia;1. Faculty of Mathematics and Computer Science, University of Bremen, Germany;2. Cyber-Physical Systems, DFKI GmbH, Bremen, Germany;3. Department of Computer Science, Toronto, Canada;1. Department of Mathematics, National Institute of Technology Calicut, 673601, India;2. Department of Mathematics, Creighton University, 68178, USA
Abstract:The addition of a directional term to standard Jastrow functions was investigated in variational quantum Monte Carlo calculations for the LiH molecule using wavefunctions composed of Slater determinants combined with Padé and with Schmidt–Moskowitz functions. The recovery of correlation energy was improved significantly by the added term: from 52% to 71% for the Padé function and from 61% to 78% for the Schmidt–Moskowitz function.
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