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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.

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Cristallography
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Dates and versions

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

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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⟩
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