Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Lathiotakis, N. N., Sharma, S., Helbig, N., Dewhurst, J. K., Marques, M. A. L., Eich, F. G., Baldsiefen, T., Zacarias, A., Gross, E. K. U.

Discontinuities of the chemical potential in reduced density matrix functional theory
Zeitschrift für Physikalische Chemie 224, (3-4),pp 467-480 (2010)
Using the discontinuity of the chemical potential as a function of excess charge, 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.

TH-2010-27