Correlation energies of the high-density spin-polarized electron gas to meV accuracy
We present a combination of quantum Monte Carlo methods and a finite-size extrapolation framework with which we calculate the thermodynamic limit of the exact correlation energy of the polarized electron gas at high densities to meV accuracy, −40.44(5) and −31.70(4) mHa at rs=0.5 and 1, respectively...
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Veröffentlicht in: | Physical review. B 2018-10, Vol.98 (16), p.161105(R), Article 161105 |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | We present a combination of quantum Monte Carlo methods and a finite-size extrapolation framework with which we calculate the thermodynamic limit of the exact correlation energy of the polarized electron gas at high densities to meV accuracy, −40.44(5) and −31.70(4) mHa at rs=0.5 and 1, respectively. The fixed-node error is characterized and found to exceed 1 mHa, and we show that the magnitude of the correlation energy of the polarized electron gas is underestimated by up to 6 meV by the Perdew-Wang parametrization, for which we suggest improvements. |
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ISSN: | 2469-9950 2469-9969 |
DOI: | 10.1103/PhysRevB.98.161105 |