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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR increased in 2014: 1.356

SCImago Journal Rank (SJR) 2014: 0.421
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Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

N. N. Lathiotakis / S. Sharma / N. Helbig / J. K. Dewhurst / M. A. L. Marques / F. Eich / T. Baldsiefen / A. Zacarias / E. K. U. Gross*

* Correspondence address: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Deutschland,

Citation Information: Zeitschrift für Physikalische Chemie International journal of research in physical chemistry and chemical physics. Volume 224, Issue 3-4, Pages 467–480, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2010.6118, May 2010

Publication History

Published Online:
2010-05-10

Abstract

Using the discontinuity of the chemical potential as a function of excess charge, the fundamental gaps for finite systems and the band gaps of extended solids are determined within reduced density matrix functional theory. We also present the necessary and sufficient conditions for the one-body reduced density matrix of a system with fractional charge to be ensemble N-representable. The performance of most modern day reduced density matrix functionals is assessed for the gaps and the correlation energy of finite systems. Our results show that for finite systems the PNOF, BBC3, and power functionals yield very accurate correlation energies while for a correct description of the fundamental gap the removal of self-interaction terms is essential. For extended solids we find that the power functional captures the correct band gap behavior for conventional semiconductors as well as strongly correlated Mott insulators, where a gap is obtained in absence of any magnetic ordering.

Keywords: Discontinuities; Chemical Potential; Reduced Density Matrix Functional Theory

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[12]
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E. N. Zarkadoula, S. Sharma, J. K. Dewhurst, E. K. U. Gross, and N. N. Lathiotakis
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[14]
M. Piris
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[15]
J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez, and J. M. Ugalde
Physical Chemistry Chemical Physics, 2011, Volume 13, Number 45, Page 20129
[17]
N. Helbig, G. Theodorakopoulos, and N. N. Lathiotakis
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[18]
M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde
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