Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 85, Issue 3, 2012, Pages

  De Silva, Piotr ^a,b   Wesolowski, Tomasz A ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASIS SET; BASIS SETS; COMPLETE BASIS SET LIMIT; DIATOMIC MOLECULES; EFFECTIVE POTENTIALS; KOHN SHAM EQUATIONS; KOHN-SHAM CALCULATIONS; KOHN-SHAM ORBITALS; KOHN-SHAM POTENTIAL; LINEAR COMBINATION OF ATOMIC ORBITALS; NUMERICAL INVERSION; SLATER-TYPE ORBITALS; TOTAL DENSITY;

CARRIER CONCENTRATION; QUANTUM CHEMISTRY;

ELECTRON DENSITY MEASUREMENT;

EID: 84859065943     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.85.032518     Document Type: Article

References (20)

1. F. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1465405 116, 7372 (2002). (Pubitemid 34599052)
2. V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2194546 124, 141103 (2006).
3. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.50.2138 50, 2138 (1994).
4. R. van Leeuwen and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.49.2421 49, 2421 (1994).
5. Q. Wu and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1535422 118, 2498 (2003).
6. R. Courant and D. Hilbert, Methods of Mathematical Physics, Vol. I (Interscience, New York, 1962).
7. M. Cohen, Doctoral thesis, California Institute of Technology, Pasadena, CA, 1956.
8. M. Levy and P. W. Ayers, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79.064504 79, 064504 (2009).
9. G. Hunter, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560170113 17, 133 (1980).
10. C. C. J. Roothaanm, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys. 23.69 23, 69 (1951).
11. G. G. Hall, Proc. R. Soc. A 1364-5021 10.1098/rspa.1951.0048 205, 541 (1951).
12. J. E. Harriman, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.27.632 27, 632 (1983).
13. G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.1056 22, 931 (2001). (Pubitemid 32455733)
14. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
15. M. M. Morrell, R. G. Parr, and M. Levy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.430509 62, 549 (1975).
16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.785 37, 785 (1988).
18. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
19. E. Fermi and E. Amaldi, Mem. R. Accad. Italia 6, 117 (1934).
20. D. Tozer, K. Somasundram, and N. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01477-7 265, 614 (1997).