Spin-Density Functionals from Current-Density Functional Theory and Vice Versa:A Road towards New Approximations

1997 ◽  
Vol 78 (10) ◽  
pp. 1872-1875 ◽  
Author(s):  
K. Capelle ◽  
E. K. U. Gross
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Current Density ◽  
Density Functional ◽  
Density Functionals ◽  
Functional Theory

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 A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Energy components in spin-density functional theory

2021 ◽  
Vol 104 (2) ◽  
Author(s):  
Federico Zahariev ◽  
Mark S. Gordon ◽  
Mel Levy
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Components
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