Current-density dependent exchange-correlation functionals

1996 ◽  
Vol 74 (6) ◽  
pp. 995-997 ◽  
Author(s):  
Axel D. Becke
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
First Principles ◽  
Density Functional ◽  
Chem Phys ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Key Words Density ◽  
Natural Way

Previous models for exchange (Becke and Roussel, Phys. Rev. A: 39, 3761 (1989)) and for correlation (Becke, J. Chem. Phys. 88, 1053 (1988)) are, in a simple and natural way, generalized to include explicit dependence on current density J. First-principles incorporation of J into exchange-correlation density functionals, as proposed here, is crucial for further progress in the study of magnetic effects in density-functional theory. Key words: density-functional theory, exchange-correlation functionals, current density.

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

scholarly journals London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

2020 ◽  
Vol 224 ◽  
pp. 145-165
Author(s):  
Derk Pieter Kooi ◽  
Paola Gori-Giorgi
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
State Densities ◽  
London Dispersion ◽  
London Dispersion Forces

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

THERMAL PROPERTIES OF THE XB2(X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (12) ◽  
pp. 1350046
Author(s):  
HAVVA BOGAZ OZISIK ◽  
KEMAL COLAKOGLU ◽  
ENGIN DELIGOZ
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Debye Model ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The thermodynamic properties of AgB 2 and AuB 2 compounds in AlB 2 and OsB 2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Grüneisen parameter are calculated successfully and trends are discussed.

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59648-59654 ◽  
Author(s):  
X. K. Liu ◽  
W. Zhou ◽  
X. Liu ◽  
S. M. Peng
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Correlation Function ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

scholarly journals Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

2015 ◽  
Vol 11 (9) ◽  
pp. 4169-4181 ◽  
Author(s):  
James W. Furness ◽  
Joachim Verbeke ◽  
Erik I. Tellgren ◽  
Stella Stopkowicz ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation
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