Classical density functional theory meets Monte-Carlo simulations. (17th November 2018)

• Record Type: Journal Article
• Authors: Roth, Roland; Hansen-Goos, Hendrik
• Is Part Of: Molecular physics. Volume 116:Number 21/22(2018)
• Page Start: 3323
• Page End: 3330
• Publication Date: 2018-11-17
• Subjects: Density functional theory -- Monte-Carlo simulations -- correlation function; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1456686
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Typically the quality of an approximate density functional is evaluated by a direct comparison of its predictions in a given test case to exact data obtained by computer simulations. An important example for such an approach is the test of equilibrium structure of a simple fluid as measured by the pair distribution function g ( r ) or the cavity correlation function y ( r ). However, the combination of exact density profiles and the analytical structure of density functional theory allows one to determine and potentially improve the quality of a functional in a more sophisticatedway. GRAPHICAL ABSTRACT: