Density functional theory across chemistry, physics and biology Introduction

作者：van Mourik Tanja^*; Buehl Michael; Gaigeot Marie Pierre

来源：Philosophical Transactions of the Royal Society A-Mathematical Physical and Engineering Sciences, 2014, 372(2011): 20120488.

DOI：10.1098/rsta.2012.0488

• density functional theory
• excited states
• solid state
• liquid state
• NMR
• EPR

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.

• 出版日期2014-3-13