Year: 2016
Type: article
Abstract: In this work, we introduce a semi-implicit second-order correction scheme to the kinetic Kohn-Sham lattice model. This approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the Periodic Table, finding good agreement with the expected values. Additionally, we simulate the ethane molecule, where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.
Source: Physical Review A
Authors: S. Solórzano, M. Mendoza, H. J. Herrmann
Institutions: ETH Zurich, Institute for Building Materials
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: European Research Council
Award: G5645386815
OpenAlex ID: W2397358507