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

Density Functional Theory and Materials Modeling at Atomistic Length Scales

email
Received: 29 December 2001; Accepted: 26 February 2002 / Published: 25 April 2002
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
PDF Full-text Download PDF Full-Text [119 KB, uploaded 19 June 2014 00:02 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

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

AMA Style

Ghosh SK. Density Functional Theory and Materials Modeling at Atomistic Length Scales. International Journal of Molecular Sciences. 2002; 3(4):260-275.

Chicago/Turabian Style

Ghosh, Swapan K. 2002. "Density Functional Theory and Materials Modeling at Atomistic Length Scales." Int. J. Mol. Sci. 3, no. 4: 260-275.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert