Subsystem functionals and the missing ingredient of confinement physics in density functionals
The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The “confinement physics,” an essential physical i...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/60395 https://orcid.org/0000-0002-5571-0814 |
| _version_ | 1826198645478785024 |
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| author | Hao, Feng Armiento, Rickard R. Mattsson, Ann E. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Hao, Feng Armiento, Rickard R. Mattsson, Ann E. |
| author_sort | Hao, Feng |
| collection | MIT |
| description | The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The “confinement physics,” an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator (HO) gas model. By performing the potential→density and the density→exchange energy per particle mappings based on two model systems characterizing the physics in the interior (uniform electron-gas model) and surface regions (Airy gas model) of materials for the HO gases, we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed. |
| first_indexed | 2024-09-23T11:08:00Z |
| format | Article |
| id | mit-1721.1/60395 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:08:00Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/603952022-10-01T01:26:55Z Subsystem functionals and the missing ingredient of confinement physics in density functionals Hao, Feng Armiento, Rickard R. Mattsson, Ann E. Massachusetts Institute of Technology. Department of Materials Science and Engineering Armiento, Rickard R. Armiento, Rickard R. The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The “confinement physics,” an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator (HO) gas model. By performing the potential→density and the density→exchange energy per particle mappings based on two model systems characterizing the physics in the interior (uniform electron-gas model) and surface regions (Airy gas model) of materials for the HO gases, we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed. Laboratory Directed Research and Development Program 2011-01-07T14:34:58Z 2011-01-07T14:34:58Z 2010-09 2010-04 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/60395 Hao, Feng, Rickard Armiento, and Ann E. Mattsson. "Subsystem functionals and the missing ingredient of confinement physics in density functionals." Physical Review B 82.11 (2010): 115103. © 2010 The American Physical Society https://orcid.org/0000-0002-5571-0814 en_US http://dx.doi.org/10.1103/PhysRevB.82.115103 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Hao, Feng Armiento, Rickard R. Mattsson, Ann E. Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title | Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title_full | Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title_fullStr | Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title_full_unstemmed | Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title_short | Subsystem functionals and the missing ingredient of confinement physics in density functionals |
| title_sort | subsystem functionals and the missing ingredient of confinement physics in density functionals |
| url | http://hdl.handle.net/1721.1/60395 https://orcid.org/0000-0002-5571-0814 |
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