Alchemical perturbation density functional theory

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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

19/04/2024

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