Articles liés à Density Functional Theory of Atoms, Molecules, and...

Density Functional Theory of Atoms, Molecules, and Solids: Development of Accurate Semilocal Approximations for Exchange and Correlation - Couverture souple

Tao, Jianmin

 
9783639278583: Density Functional Theory of Atoms, Molecules, and Solids: Development of Accurate Semilocal Approximations for Exchange and Correlation
Couverture souple
ISBN 10 : 3639278585 ISBN 13 : 9783639278583
Editeur : VDM Verlag Dr. Müller, 2010

Synopsis

Density Functional Theory is a mainstream electronic structure theory of many-electron systems, which has achieved a high-level sophistication. In this theory, everything is known except for the exchange-correlation component, which has to be approximated as a functional of the electron density. Therefore, the subject of this theory has been the development of more accurate exchange-correlation functionals. This book is based on the dissertation of the author for his graduate study at Tulane University. In this book, the author describes the theoretical underpinnings of the theory. Then he discusses how to develop accurate density functionals with constraint satisfaction approach. The method is illustrated with the construction of accurate density functionals. Some of the work (chapter 7) is presented for the first time. Inspired by the work discussed in this book, he and collaborators developed a uniformly-accurate meta-generalized gradient approximation called TPSS functional (from the authors' initials), which has been coded in all major computer programs and has been widely used in electronic structure calculations.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Density Functional Theory is a mainstream electronic structure theory of many-electron systems, which has achieved a high-level sophistication. In this theory, everything is known except for the exchange-correlation component, which has to be approximated as a functional of the electron density. Therefore, the subject of this theory has been the development of more accurate exchange-correlation functionals. This book is based on the dissertation of the author for his graduate study at Tulane University. In this book, the author describes the theoretical underpinnings of the theory. Then he discusses how to develop accurate density functionals with constraint satisfaction approach. The method is illustrated with the construction of accurate density functionals. Some of the work (chapter 7) is presented for the first time. Inspired by the work discussed in this book, he and collaborators developed a uniformly-accurate meta-generalized gradient approximation called TPSS functional (from the authors' initials), which has been coded in all major computer programs and has been widely used in electronic structure calculations.

Biographie de l'auteur

1982, B.Sc. in chemistry at Yunnan Normal University, China. 1988, M.Sc. in chemical physics at USTC, China. 1998, Ph.D in physics at Tulane University. 2002--2005, Postdoc at Tulane University. 2005--2007, Postdoc at University of Missouri. 2007--2010, Director Fellow at Los Alamos National Lab. 2010--present, Research Scientist, Rice University.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
VDM Verlag Dr. Müller
Date d'édition
2010
Langue
anglais
ISBN 10 
3639278585
ISBN 13 
9783639278583
Reliure
Broché
Nombre de pages
136
Coordonnées du fabricant
non disponible
Personne responsable
non disponible