密度泛函理论在化学、物理和生物学中的应用。
Density functional theory across chemistry, physics and biology.
机构信息
EaStCHEM, School of Chemistry, University of St Andrews, , North Haugh, St Andrews KY16 9ST, UK.
出版信息
Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20120488. doi: 10.1098/rsta.2012.0488. Print 2014 Mar 13.
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.
摘要
在过去的几十年里，密度泛函理论（DFT）已经从计算量子化学领域的后起之秀发展成为其中的主要参与者之一。本期特刊是在奠定现代 DFT 基础的 Hohenberg-Kohn 定理发表半个世纪之后出版的，它回顾了当今 DFT 研究的进展和挑战。本期特刊并没有试图面面俱到，而是试图展示 DFT 选定方面的特色。
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