Fractional charge perspective on the band gap in density-functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 11, 2008, Pages

  Cohen, Aron J ^a   Mori Sánchez, Paula ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41549157663     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.115123     Document Type: Article

References (22)

1. M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.2089 79, 2089 (1997).
2. M. Gruning, A. Marini, and A. Rubio, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189226 124, 154108 (2006).
3. M. Gruning, A. Marini, and A. Rubio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.161103 74, 161103 (R) (2006).
4. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.10159 37, 10159 (1988).
5. J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
6. L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
7. Y. Zhang and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476859 109, 2604 (1998).
8. P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006).
9. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, I. O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2566637 126, 104102 (2006).
10. N. Helbig, N. N. Lathiotakis, M. Albrecht, and E. K. U. Gross, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/77/67003 77, 67003 (2007).
11. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
12. W. Yang, Y. Zhang, and P. W. Ayers, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5172 84, 5172 (2000).
13. A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741248 126, 191109 (2007).
14. See EPAPS Document No. E-PRBMDO-77-115807 for additional calculations on atoms and molecules. For more information on EPAPS, see http://www.aip.org/ pubservs/epaps.html.
15. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
16. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.3764 53, 3764 (1996).
17. J. F. Janak, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.7165 18, 7165 (1978).
18. M. E. Casida, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.4694 59, 4694 (1999).
19. W. Yang and Q. Wu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 89.143002 89, 143002 (2002).
20. Q. Wu and W. Yang, J. Theor. Comput. Chem. JTCCAC 0219-6336 10.1142/S0219633603000690 2, 627 (2003).
21. J. P. Perdew and M. Levy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.16021 56, 16021 (1997).
22. W. Yang, P. W. Ayers, and Q. Wu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.146404 92, 146404 (2004).