Improved Density Dependent Correction for the Description of London Dispersion Forces

Autor(en)

Tomas Bucko, Sebastien Lebegue, Juergen Hafner, Janos G. Angyan

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Université de Lorraine

Journal

Journal of Chemical Theory and Computation

Band

9

Seiten

4293-4299

Anzahl der Seiten

7

ISSN

1549-9618

DOI

https://doi.org/10.1021/ct400694h

Publikationsdatum

10-2013

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/8ac41625-74ec-4ffe-bd17-1bcb7b2bd209