Gradient corrections to the exchange-correlation free energy
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures above 10 000 K.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1246924
- Alternate ID(s):
- OSTI ID: 1180836
- Report Number(s):
- LA-UR-14-26354; PRBMDO
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 15; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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Importance of finite-temperature exchange correlation for warm dense matter calculations
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journal | June 2016 |
The importance of finite-temperature exchange-correlation for warm dense matter calculations | text | January 2016 |
Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions | text | January 2016 |
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions | text | January 2017 |
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