Van der Waals interactions in solids using the exchange-hole dipole moment model
Year: 2012
Type: article
Abstract: The exchange-hole dipole moment model of dispersion interactions of Becke and Johnson [J. Chem. Phys. 127 154108 (2007)] is implemented for calculations in solids using the pseudopotentials/plane-waves approach. The resulting functional retains the simplicity and efficiency of semilocal functionals while accurately treating dispersion interactions via a semiempirical asymptotic expansion. The dispersion coefficients are calculated completely ab initio using local quantities alone (density, gradient, Laplacian, and kinetic energy density). The two empirical parameters in the damping function are calculated by fit to a 65-molecule training set recalculated under periodic boundary conditions. Calculations in simple solids offer good results with minimal computational cost compared to electronic relaxation.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4705760
Authors: A. Otero-de-la-Roza, Erin R. Johnson
Institution: University of California, Merced
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2023949464