Theoretical and computational developments in modern density functional theory
( Physics Research and Technology )
Publication series ：Physics Research and Technology
Author： Amlan K. Roy (Division of Chemical Sciences IISER-Kolkata Mohanpur Nadia India)
Publisher： Nova Science Publishers, Inc.
Publication year： 2014
E-ISBN: 9781619427785
Subject： O177 functional analysis
Keyword： Dental
Language： ENG
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Description
Modern days electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.