Quantum Monte Carlo Calculations for Minimum Energy Structures
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...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/58776 https://orcid.org/0000-0003-1281-2359 |
| _version_ | 1826188831820349440 |
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| author | Wagner, Lucas K. Grossman, Jeffrey C. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Wagner, Lucas K. Grossman, Jeffrey C. |
| author_sort | Wagner, Lucas K. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T08:05:44Z |
| format | Article |
| id | mit-1721.1/58776 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:05:44Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/587762022-09-30T07:27:45Z Quantum Monte Carlo Calculations for Minimum Energy Structures Wagner, Lucas K. Grossman, Jeffrey C. Massachusetts Institute of Technology. Department of Materials Science and Engineering Grossman, Jeffrey C. Grossman, Jeffrey C. Wagner, Lucas K. 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. United States. Dept. of Energy (Grant No. DE-SC0002623) National Science Foundation (Grant No. 0425914) National Energy Research Scientific Computing Center Teragrid 2010-09-30T14:24:09Z 2010-09-30T14:24:09Z 2010-05 2010-03 Article http://purl.org/eprint/type/JournalArticle 0031-9007 http://hdl.handle.net/1721.1/58776 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. https://orcid.org/0000-0003-1281-2359 en_US http://dx.doi.org/10.1103/PhysRevLett.104.210201 Physical Review Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Wagner, Lucas K. Grossman, Jeffrey C. Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title | Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title_full | Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title_fullStr | Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title_full_unstemmed | Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title_short | Quantum Monte Carlo Calculations for Minimum Energy Structures |
| title_sort | quantum monte carlo calculations for minimum energy structures |
| url | http://hdl.handle.net/1721.1/58776 https://orcid.org/0000-0003-1281-2359 |
| work_keys_str_mv | AT wagnerlucask quantummontecarlocalculationsforminimumenergystructures AT grossmanjeffreyc quantummontecarlocalculationsforminimumenergystructures |