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Int. J. Mol. Sci. 2002, 3(4), 260-275; doi:10.3390/i3040260

Density Functional Theory and Materials Modeling at Atomistic Length Scales

Theoretical Chemistry Section, Chemistry Group, RC & CD Division, Bhabha Atomic Research Centre, Mumbai 400 085, India
Received: 29 December 2001 / Accepted: 26 February 2002 / Published: 25 April 2002
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Abstract

We discuss the basic concepts of density functional theory (DFT) as applied 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 particles 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 correlation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are highlighted.
Keywords: Density functional theory; Materials modeling; Chemical potential equalisation; Soft condensed matter; Weighted density approximation Density functional theory; Materials modeling; Chemical potential equalisation; Soft condensed matter; Weighted density approximation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Ghosh, S.K. Density Functional Theory and Materials Modeling at Atomistic Length Scales. Int. J. Mol. Sci. 2002, 3, 260-275.

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