| Literature DB >> 24516181 |
Tanja van Mourik1, Michael Bühl, Marie-Pierre Gaigeot.
Abstract
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.Keywords: EPR; NMR; density functional theory; excited states; liquid state; solid state
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Year: 2014 PMID: 24516181 PMCID: PMC3928866 DOI: 10.1098/rsta.2012.0488
Source DB: PubMed Journal: Philos Trans A Math Phys Eng Sci ISSN: 1364-503X Impact factor: 4.226