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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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https://hal.univ-lorraine.fr/hal-01520889
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Submitted on : Thursday, May 11, 2017 - 10:55:55 AM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

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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, American Chemical Society, 2013, 9 (10), pp.4293-4299. ⟨10.1021/ct400694h⟩. ⟨hal-01520889⟩

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