Alchemical perturbation density functional theory
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 4495937
Author(s) von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Author(s) at UniBasel von Lilienfeld, Anatole
von Rudorff, Guido Falk
Year 2018
Year: comment 2018
Title Alchemical perturbation density functional theory
Journal Chemical physics
Pages / Article-Number 1-6
Abstract We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates of properties of new molecules can be systematically surpassed---at negligible cost. The associated energy functional is an approximation to the integrated energy derivative, requiring only perturbed reference electron densities: No self-consistent field equations are necessary to estimate energies and electron densities. Electronic ground state properties considered include covalent bonding potentials, atomic forces, as well as dipole and quadropole moments.
Publisher Elsevier Science
ISSN/ISBN 0301-0104
URL https://arxiv.org/abs/1809.01647
edoc-URL https://edoc.unibas.ch/68679/
Full Text on edoc Available
 
   

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