Emergence of competing electronic states from non-integer nuclear charges
Abstract Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order t...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-09-01
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| Series: | Communications Physics |
| Online Access: | https://doi.org/10.1038/s42005-023-01362-2 |
| _version_ | 1797559151773089792 |
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| author | James W. Furness Ruiqi Zhang Jamin Kidd Jianwei Sun |
| author_facet | James W. Furness Ruiqi Zhang Jamin Kidd Jianwei Sun |
| author_sort | James W. Furness |
| collection | DOAJ |
| description | Abstract Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order to realize competing states, far beyond those practical for first-principles methods. Here, we show how allowing non-integer nuclear charges expands the space of computationally tractable electron systems that host competing electronic states. The emergence of competing electronic states from non-integer nuclear charges is exemplified in the simple 2-electron H2 molecule and used to examine the microscopic structure of doped quasi-1D cuprate chains, showing how non-integer nuclear charges can open a window for first-principles calculations of difficult many-electron phenomena. |
| first_indexed | 2024-03-10T17:41:24Z |
| format | Article |
| id | doaj.art-07d4b331e38a46e0941636c710e63847 |
| institution | Directory Open Access Journal |
| issn | 2399-3650 |
| language | English |
| last_indexed | 2024-03-10T17:41:24Z |
| publishDate | 2023-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Physics |
| spelling | doaj.art-07d4b331e38a46e0941636c710e638472023-11-20T09:39:33ZengNature PortfolioCommunications Physics2399-36502023-09-01611910.1038/s42005-023-01362-2Emergence of competing electronic states from non-integer nuclear chargesJames W. Furness0Ruiqi Zhang1Jamin Kidd2Jianwei Sun3Department of Physics and Engineering Physics, Tulane UniversityDepartment of Physics and Engineering Physics, Tulane UniversityDepartment of Physics and Engineering Physics, Tulane UniversityDepartment of Physics and Engineering Physics, Tulane UniversityAbstract Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order to realize competing states, far beyond those practical for first-principles methods. Here, we show how allowing non-integer nuclear charges expands the space of computationally tractable electron systems that host competing electronic states. The emergence of competing electronic states from non-integer nuclear charges is exemplified in the simple 2-electron H2 molecule and used to examine the microscopic structure of doped quasi-1D cuprate chains, showing how non-integer nuclear charges can open a window for first-principles calculations of difficult many-electron phenomena.https://doi.org/10.1038/s42005-023-01362-2 |
| spellingShingle | James W. Furness Ruiqi Zhang Jamin Kidd Jianwei Sun Emergence of competing electronic states from non-integer nuclear charges Communications Physics |
| title | Emergence of competing electronic states from non-integer nuclear charges |
| title_full | Emergence of competing electronic states from non-integer nuclear charges |
| title_fullStr | Emergence of competing electronic states from non-integer nuclear charges |
| title_full_unstemmed | Emergence of competing electronic states from non-integer nuclear charges |
| title_short | Emergence of competing electronic states from non-integer nuclear charges |
| title_sort | emergence of competing electronic states from non integer nuclear charges |
| url | https://doi.org/10.1038/s42005-023-01362-2 |
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