Improved Density Dependent Correction for the Description of London Dispersion Forces - Université de Lorraine Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2013

Improved Density Dependent Correction for the Description of London Dispersion Forces

Abstract

The Tkatchenko-Scheffler method for calculating dispersion correction to standard density-functional theory, which uses fixed neutral atoms as a reference to estimate the effective volumes of atoms-in-molecule and to calibrate their polarizabilities and dispersion coefficients, fails to describe the structure and the energetics of ionic solids. Here, we propose a more appropriate partitioning, based on the iterative Hirshfeld scheme, where the fractionally charged atomic reference state is determined self-consistently. We show that our new method extends the applicability of the original method in particular to study ionic systems and adsorption phenomena on surfaces of ionic solids.

Domains

Cristallography
No file

Dates and versions

hal-01520889 , version 1 (11-05-2017)

Identifiers

Cite

Tomas Bucko, Sébastien Lebègue, Juergen Hafner, János G. Angyán. Improved Density Dependent Correction for the Description of London Dispersion Forces. Journal of Chemical Theory and Computation, 2013, 9 (10), pp.4293-4299. ⟨10.1021/ct400694h⟩. ⟨hal-01520889⟩
26 View
0 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More