Alchemical perturbation density functional theory
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 systemat...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2020-05-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.023220 |
| _version_ | 1797211403460804608 |
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| author | Guido Falk von Rudorff O. Anatole von Lilienfeld |
| author_facet | Guido Falk von Rudorff O. Anatole von Lilienfeld |
| author_sort | Guido Falk von Rudorff |
| collection | DOAJ |
| description | 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, noncovalent interactions, and dipole and quadrupole moments. |
| first_indexed | 2024-04-24T10:25:56Z |
| format | Article |
| id | doaj.art-6d9a411d88cd46e7b76903c8601f66ea |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:25:56Z |
| publishDate | 2020-05-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-6d9a411d88cd46e7b76903c8601f66ea2024-04-12T16:54:26ZengAmerican Physical SocietyPhysical Review Research2643-15642020-05-012202322010.1103/PhysRevResearch.2.023220Alchemical perturbation density functional theoryGuido Falk von RudorffO. Anatole von LilienfeldWe 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, noncovalent interactions, and dipole and quadrupole moments.http://doi.org/10.1103/PhysRevResearch.2.023220 |
| spellingShingle | Guido Falk von Rudorff O. Anatole von Lilienfeld Alchemical perturbation density functional theory Physical Review Research |
| title | Alchemical perturbation density functional theory |
| title_full | Alchemical perturbation density functional theory |
| title_fullStr | Alchemical perturbation density functional theory |
| title_full_unstemmed | Alchemical perturbation density functional theory |
| title_short | Alchemical perturbation density functional theory |
| title_sort | alchemical perturbation density functional theory |
| url | http://doi.org/10.1103/PhysRevResearch.2.023220 |
| work_keys_str_mv | AT guidofalkvonrudorff alchemicalperturbationdensityfunctionaltheory AT oanatolevonlilienfeld alchemicalperturbationdensityfunctionaltheory |