Quantum Monte Carlo Calculations for Minimum Energy Structures
Name
Wagner-2010-Quantum Monte Carlo.pdf
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426.48 KB
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Checksum (MD5)
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Author(s)
Wagner, Lucas K.
Grossman, Jeffrey C.
Date Issued
May 2010
Journal
Physical Review Letters
Publisher
American Physical Society
Citation
Wagner, Lucas K., and Jeffrey C. Grossman. “Quantum Monte Carlo Calculations for Minimum Energy Structures.” Physical Review Letters 104.21 (2010): 210201. © 2010 The American Physical Society.
Version
Final published version
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 calculations 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevLett.104.210201
