This review provides a comprehensive account of the recent progress in constructing practical exchange-correlation approximations of Kohn-Sham density functional theory. The emphasis is on the general techniques of density functional design that have been particularly successful in quantum chemistry. Nearly all density functionals embraced nowadays by computational chemists are discussed. Persistent misconceptions about several widely used functionals are clarified.
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Kohn-Sham density functional theory (KS-DFT) has been the most popular computational quantum mechani...
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
Kohn-Sham density functional theory (DFT) is the most widely used method in quantum chemistry. It ha...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Kohn-Sham density functional theory (DFT) is the most widely-used method for quantum chemical calcul...
Kohn-Sham density functional theory (DFT) is the most prevalent electronic structure method in chemi...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
The emergence of a family of computational methods, known under the label ‘density functional theory...
University of Minnesota Ph.D. dissertation. June 2016. Major: Chemistry. Advisor: Donald Truhlar. 1 ...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Kohn-Sham density functional theory (KS-DFT) has been the most popular computational quantum mechani...
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
Kohn-Sham density functional theory (DFT) is the most widely used method in quantum chemistry. It ha...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Kohn-Sham density functional theory (DFT) is the most widely-used method for quantum chemical calcul...
Kohn-Sham density functional theory (DFT) is the most prevalent electronic structure method in chemi...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
The emergence of a family of computational methods, known under the label ‘density functional theory...
University of Minnesota Ph.D. dissertation. June 2016. Major: Chemistry. Advisor: Donald Truhlar. 1 ...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
Kohn-Sham density functional theory (KS-DFT) has been the most popular computational quantum mechani...
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic...