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density functional theory and materials modeling at atomistic length scales密度泛函理论和材料在原子论的长度尺度建模
Int. J. Mol. Sci. 2002 , 3, 260–275 Int. J. Mol. Sci. ISSN 1422-0067 /ijms/ Density Functional Theory and Materials Model- ing at Atomistic Length Scales Swapan K. Ghosh Theoretical Chemistry Section, Chemistry Group, RC CD Division, Bhabha Atomic Research Centre, Mumbai 400 085, India E-mail: skghosh@magnum.barc.ernet.in Received: 29 December 2001 / Accepted: 26 February 2002 / Published: 25 April 2002 Abstract: We discuss the basic concepts of density functional theory (DFT) as ap- plied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting par- ticles in the field of a density-dependent effective potential, the exact functional form of which is unknown. One therefore approximates the exchange-correlation potential for quantum systems and the excess free energy density functional or the direct cor- relation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a meso- scopic modeling of soft condensed matter systems are highlighted. Keywords: Density functional theory, Materials modeling, Chemical potential equal- isation, Soft condensed matter, Weighted density approxima
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