Literature DB >> 24579621

Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations.

Valentin V Karasiev1, Travis Sjostrom2, James Dufty3, S B Trickey1.   

Abstract

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin polarization, is derived via thermodynamic analysis of recent restricted path integral Monte Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and low- and high-T asymptotic limits, and is well behaved beyond the range of the RPIMC data, suggestive of broad utility.

Entities:  

Year:  2014        PMID: 24579621     DOI: 10.1103/PhysRevLett.112.076403

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  A viscous quantum hydrodynamics model based on dynamic density functional theory.

Authors:  Abdourahmane Diaw; Michael S Murillo
Journal:  Sci Rep       Date:  2017-11-10       Impact factor: 4.379

2.  Superionic states formation in group III oxides irradiated with ultrafast lasers.

Authors:  R A Voronkov; N Medvedev; A E Volkov
Journal:  Sci Rep       Date:  2022-04-05       Impact factor: 4.379

  2 in total

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