Density functional theory across chemistry, physics and biology
Author(s) -
Tanja van Mourik,
Michæl Bühl,
MariePierre Gaigeot
Publication year - 2014
Publication title -
philosophical transactions of the royal society a mathematical physical and engineering sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.074
H-Index - 169
eISSN - 1471-2962
pISSN - 1364-503X
DOI - 10.1098/rsta.2012.0488
Subject(s) - physics , theoretical physics , chemistry , statistical physics , computational biology , biology
The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.
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