Reduced density matrix functional for many-electron systems

Sharma, S.; Dewhurst, J. K.; Lathiotakis, N. N.; Gross, E. K. U.

doi:10.1103/PhysRevB.78.201103

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Reduced density matrix functional for many-electron systems

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Sharma, S.
Theory, Fritz Haber Institute, Max Planck Society;

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0801.3787v2.pdf
(プレプリント), 135KB

PRB-78-201103R-2008.pdf
(全文テキスト（全般）), 112KB

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引用

Sharma, S., Dewhurst, J. K., Lathiotakis, N. N., & Gross, E. K. U. (2008). Reduced density matrix functional for many-electron systems. Physical Review B, 78(20):. doi:10.1103/PhysRevB.78.201103.

引用: https://hdl.handle.net/11858/00-001M-0000-0010-FB77-4

要旨

Reduced density matrix functional theory for the case of solids is presented and an exchange-correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate behavior for total energies as a function of particle number for finite systems. Moreover, it captures the correct band-gap behavior for conventional semiconductors, as well as strongly correlated Mott insulators, where a gap is obtained in the absence of any magnetic ordering.