Quantum Monte Carlo for minimum energy structures
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Publication:6503113
DOI10.1103/PHYSREVLETT.104.210201arXiv1005.0331WikidataQ51656387 ScholiaQ51656387MaRDI QIDQ6503113FDOQ6503113
Authors: Lucas K. Wagner, Jeffrey C. Grossman 
Abstract: We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.
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