Gradient corrections to the exchange-correlation free energy
نویسندگان
چکیده
منابع مشابه
Gradient corrections to the exchange-correlation free energy
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 finitetemperature functionals show improvement over zero-temperature fun...
متن کاملAb initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions.
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 117, 156403 (2016)PRLTAO0031-900710.1103/PhysRevLett.117.156403], we presented the first quantum Monte Carlo (QMC) results for the warm dense electron gas in the thermodynamic limit. However, a complete parametrization of the exchange-correlation free energy with respect to density, temperature, and spin polarization remained out of reach...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملExchange-Correlation Energy Density from Virial Theorem
The virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.90.155109