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Alchemical perturbation density functional theory

von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2018) Alchemical perturbation density functional theory. Chemical physics. pp. 1-6.

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Official URL: https://edoc.unibas.ch/68679/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie
05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole and von Rudorff, Guido Falk
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Elsevier Science
ISSN:0301-0104
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
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Last Modified:31 Jul 2019 07:47
Deposited On:30 Jul 2019 15:53

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