scholarly journals Gradient corrections to the exchange-correlation free energy

2014 ◽  
Vol 90 (15) ◽  
Author(s):  
Travis Sjostrom ◽  
Jérôme Daligault
Keyword(s):  
Free Energy ◽  
Exchange Correlation ◽  
Gradient Corrections

scholarly journals Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

2014 ◽  
Vol 112 (7) ◽  
Author(s):  
Valentin V. Karasiev ◽  
Travis Sjostrom ◽  
James Dufty ◽  
S. B. Trickey
Keyword(s):  
Free Energy ◽  
Gas Exchange ◽  
Spin Density ◽  
Electron Gas ◽  
Exchange Correlation ◽  
Local Spin

Thermodynamic Properties of Liquid Binary Transition-Metal Alloys in the Bretonnet-Silbert Model

2007 ◽  
Vol 263 ◽  
pp. 105-110 ◽  
Author(s):  
N.E. Dubinin ◽  
L.D. Son ◽  
N.A. Vatolin
Keyword(s):  
Free Energy ◽  
Transition Metal ◽  
Thermodynamic Properties ◽  
Excess Entropy ◽  
Thermodynamic Perturbation Theory ◽  
Exchange Correlation ◽  
Transition Metal Alloys ◽  
Energy Of Mixing ◽  
Free Energy Of Mixing ◽  
Model Pseudopotential

In the present study, we apply the Bretonnet-Silbert local model pseudopotential, which takes into account the s-d hybridization in interacting between ion and s-electron to calculate the thermodynamic properties of binary transition-metal liquid alloys. The Wills-Harrison approach is used to take into account the d-electron terms in the free energy. We use the simplest variant of the variational method of the thermodynamic perturbation theory (with the hard-sphere reference system), the Vashishta-Singwi exchange-correlation function, and the Lorenz form of the density of d-electron states. The free energy of mixing, internal energy of mixing, and excess entropy of mixing are calculated for a Fe-Co liquid alloy at different compositions near the melting temperature. The agreement with the experimental data is quite satisfactory.

scholarly journals Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions

2017 ◽  
Vol 119 (13) ◽  
Author(s):  
Simon Groth ◽  
Tobias Dornheim ◽  
Travis Sjostrom ◽  
Fionn D. Malone ◽  
W. M. C. Foulkes ◽  
...  
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Electron Gas ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Exchange Correlation ◽  
Uniform Electron Gas

scholarly journals Thomas–Fermi-like and average atom model equations of state for highly compressed matter at any temperature

1992 ◽  
Vol 10 (2) ◽  
pp. 263-275 ◽  
Author(s):  
P. Friomy ◽  
C. Deutsch ◽  
G. Maynard
Keyword(s):  
Equations Of State ◽  
Temperature Behaviour ◽  
Thomas Fermi ◽  
Exchange Correlation ◽  
Analytic Approximations ◽  
Atomic Properties ◽  
Atom Model ◽  
Gradient Corrections ◽  
Model Equations ◽  
Average Atom Model

We develop a systematic comparison of thermodynamical and atomic properties computed within the three (TF, TFD, and TFDW) Thomas-Fermi modellings with results obtained from the average atom model. A special emphasis is placed on using the same analytic approximations for exchange, correlation, and gradient corrections. Analogies and discrepancies with respect to temperature behaviour are also stressed.

Sign in / Sign up

Export Citation Format

Share Document