Systematic construction of density functionals based on matrix product state computations
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second,...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2016-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/18/8/083039 |
| _version_ | 1797750988684132352 |
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| author | Michael Lubasch Johanna I Fuks Heiko Appel Angel Rubio J Ignacio Cirac Mari-Carmen Bañuls |
| author_facet | Michael Lubasch Johanna I Fuks Heiko Appel Angel Rubio J Ignacio Cirac Mari-Carmen Bañuls |
| author_sort | Michael Lubasch |
| collection | DOAJ |
| description | We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities. We investigate our procedure in the context of strongly correlated fermions on a one-dimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different from the training densities. |
| first_indexed | 2024-03-12T16:41:48Z |
| format | Article |
| id | doaj.art-cf1973890bbd479fbbdf036379b0684f |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:41:48Z |
| publishDate | 2016-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-cf1973890bbd479fbbdf036379b0684f2023-08-08T14:29:54ZengIOP PublishingNew Journal of Physics1367-26302016-01-0118808303910.1088/1367-2630/18/8/083039Systematic construction of density functionals based on matrix product state computationsMichael Lubasch0Johanna I Fuks1Heiko Appel2Angel Rubio3J Ignacio Cirac4Mari-Carmen Bañuls5Max-Planck-Institut für Quantenoptik , Hans-Kopfermann-Straße 1, D-85748 Garching, GermanyDepartment of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York , 695 Park Avenue, New York, NY 10065, USAFritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany; Max-Planck-Institut für Struktur und Dynamik der Materie , Luruper Chaussee 149, D-22761 Hamburg, GermanyFritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany; Max-Planck-Institut für Struktur und Dynamik der Materie , Luruper Chaussee 149, D-22761 Hamburg, GermanyMax-Planck-Institut für Quantenoptik , Hans-Kopfermann-Straße 1, D-85748 Garching, GermanyMax-Planck-Institut für Quantenoptik , Hans-Kopfermann-Straße 1, D-85748 Garching, GermanyWe propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities. We investigate our procedure in the context of strongly correlated fermions on a one-dimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different from the training densities.https://doi.org/10.1088/1367-2630/18/8/083039matrix product statesdensity functional theoryexchange-correlation energylocal density approximation31.15.E-31.15.X- |
| spellingShingle | Michael Lubasch Johanna I Fuks Heiko Appel Angel Rubio J Ignacio Cirac Mari-Carmen Bañuls Systematic construction of density functionals based on matrix product state computations New Journal of Physics matrix product states density functional theory exchange-correlation energy local density approximation 31.15.E- 31.15.X- |
| title | Systematic construction of density functionals based on matrix product state computations |
| title_full | Systematic construction of density functionals based on matrix product state computations |
| title_fullStr | Systematic construction of density functionals based on matrix product state computations |
| title_full_unstemmed | Systematic construction of density functionals based on matrix product state computations |
| title_short | Systematic construction of density functionals based on matrix product state computations |
| title_sort | systematic construction of density functionals based on matrix product state computations |
| topic | matrix product states density functional theory exchange-correlation energy local density approximation 31.15.E- 31.15.X- |
| url | https://doi.org/10.1088/1367-2630/18/8/083039 |
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