Turning reduced density matrix theory into a practical tool for studying the Mott transition
Strongly correlated systems pose a challenge for theoretical methods based on an independent electron approximation. Such methods struggle to predict a nonzero gap in Mott insulators or to capture the correct physics of the insulator-to-metal phase transition in strongly correlated materials. In a r...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2015-01-01
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| Series: | New Journal of Physics |
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| Online Access: | https://doi.org/10.1088/1367-2630/17/11/111001 |
| Summary: | Strongly correlated systems pose a challenge for theoretical methods based on an independent electron approximation. Such methods struggle to predict a nonzero gap in Mott insulators or to capture the correct physics of the insulator-to-metal phase transition in strongly correlated materials. In a recent paper by Shinohara et al (2015 New J. Phys. http://dx.doi.org/10.1088/1367-2630/17/9/093038 17 http://dx.doi.org/10.1088/1367-2630/17/9/093038 ) it is shown that strongly correlated materials and correct descriptions of their phase transitions are within the reach of reduced density matrix functional theory (RDMFT) approximations. For a doping-induced phase transition, not only is a satisfactory agreement with experimental spectra found for NiO but it is also shown that the physical picture of the observed Mott transition stays in line with more computationally demanding many-body theories. This is an important step toward providing an RDMFT–based computation tool for studying strongly correlated materials. |
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| ISSN: | 1367-2630 |