Improved Density Dependent Correction for the Description of London Dispersion Forces
- Author(s)
- Tomas Bucko, Sebastien Lebegue, Juergen Hafner, Janos G. Angyan
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Université de Lorraine
- Journal
- Journal of Chemical Theory and Computation
- Volume
- 9
- Pages
- 4293-4299
- No. of pages
- 7
- ISSN
- 1549-9618
- DOI
- https://doi.org/10.1021/ct400694h
- Publication date
- 10-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/8ac41625-74ec-4ffe-bd17-1bcb7b2bd209