Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas
The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10[superscript 124] matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate o...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2016
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| Online Access: | http://hdl.handle.net/1721.1/105188 https://orcid.org/0000-0002-6164-485X |
| _version_ | 1826199910498697216 |
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| author | Malone, Fionn D. Blunt, N. S. Brown, Ethan W. Lee, D. K. K. Spencer, J. S. Foulkes, W. M. C. Shepherd, James J |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Malone, Fionn D. Blunt, N. S. Brown, Ethan W. Lee, D. K. K. Spencer, J. S. Foulkes, W. M. C. Shepherd, James J |
| author_sort | Malone, Fionn D. |
| collection | MIT |
| description | The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10[superscript 124] matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T[subscript F]≤0.5 and densities r[subscript s]≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T[subscript F]≥1 and r[subscript s]≤2. |
| first_indexed | 2024-09-23T11:27:45Z |
| format | Article |
| id | mit-1721.1/105188 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:27:45Z |
| publishDate | 2016 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1051882024-06-28T14:39:58Z Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas Malone, Fionn D. Blunt, N. S. Brown, Ethan W. Lee, D. K. K. Spencer, J. S. Foulkes, W. M. C. Shepherd, James J Massachusetts Institute of Technology. Department of Chemistry Shepherd, James J The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10[superscript 124] matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T[subscript F]≤0.5 and densities r[subscript s]≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T[subscript F]≥1 and r[subscript s]≤2. Massachusetts Institute of Technology. Department of Chemistry 2016-11-03T20:30:23Z 2016-11-03T20:30:23Z 2016-09 2016-02 2016-09-07T22:00:05Z Article http://purl.org/eprint/type/JournalArticle 0031-9007 1079-7114 http://hdl.handle.net/1721.1/105188 Malone, Fionn D. et al. “Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.” Physical Review Letters 117.11 (2016): n. pag. © 2016 American Physical Society https://orcid.org/0000-0002-6164-485X en http://dx.doi.org/10.1103/PhysRevLett.117.115701 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. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Malone, Fionn D. Blunt, N. S. Brown, Ethan W. Lee, D. K. K. Spencer, J. S. Foulkes, W. M. C. Shepherd, James J Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title | Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title_full | Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title_fullStr | Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title_full_unstemmed | Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title_short | Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas |
| title_sort | accurate exchange correlation energies for the warm dense electron gas |
| url | http://hdl.handle.net/1721.1/105188 https://orcid.org/0000-0002-6164-485X |
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