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• W2015685086 startingPage "12450" @default.
• W2015685086 abstract "The fixed-node diffusion Monte Carlo (DMC) algorithm is a powerful way of computing excited state energies in a remarkably diverse number of contexts in quantum chemistry and physics. The main difficulty in implementing the procedure lies in obtaining a good estimate of the nodal surface of the excited state in question. Although the nodal surface can sometimes be obtained from symmetry or by making approximations this is not always the case. In any event, nodal surfaces are usually obtained in an ad hoc way. In fact, the search for nodal surfaces can be formulated as an optimization problem within the DMC procedure itself. Here we investigate the use of a genetic algorithm to systematically and automatically compute nodal surfaces. Application is made to the computation of excited states of the HCN-(4)He complex and to the computation of tunneling splittings in the hydrogen bonded HCl-HCl complex." @default.
• W2015685086 created "2016-06-24" @default.
• W2015685086 creator A5002764413 @default.
• W2015685086 creator A5080467941 @default.
• W2015685086 date "2010-01-01" @default.
• W2015685086 modified "2023-09-25" @default.
• W2015685086 title "Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm" @default.
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• W2015685086 doi "https://doi.org/10.1039/c0cp00373e" @default.
• W2015685086 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20717596" @default.
• W2015685086 hasPublicationYear "2010" @default.
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