Koopmans' springs to life

Journal of Chemical Physics

Volumn 131, Issue 23, 2009, Pages

  Salzner, Ulrike ^a   Baer, Roi ^b  

^a BILKENT UNIVERSITY   (Turkey)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ESSENTIAL COMPONENT; FRACTIONAL OCCUPATION NUMBERS; HYBRID DENSITY; ORBITAL ENERGY; PARAMETER-TUNING;

IONIZATION POTENTIAL;

DENSITY FUNCTIONAL THEORY;

EID: 73449099651     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3269030     Document Type: Article

References (61)

1. T. C. Koopmans, Physica (Amsterdam) 0031-8914 1, 104 (1934). 10.1016/S0031-8914(34)90011-2
2. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
3. J. P. Perdew and M. R. Norman, Phys. Rev. B 0163-1829 26, 5445 (1982). 10.1103/PhysRevB.26.5445
4. J. P. Perdew and M. Levy, Phys. Rev. Lett. 0031-9007 51, 1884 (1983). 10.1103/PhysRevLett.51.1884
5. A. R. Williams and U. von Barth, in Theory of the Inhomogeneous Electron Gas, edited by, S. Lundqvist, and, N. H. March, (Plenum, London, 1983).
6. C. O. Almbladh and U. Von Barth, Phys. Rev. B 0163-1829 31, 3231 (1985). 10.1103/PhysRevB.31.3231
7. P. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
8. R. Stowasser and R. Hoffmann, J. Am. Chem. Soc. 0002-7863 121, 3414 (1999). 10.1021/ja9826892 (Pubitemid 29190907)
9. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 116, 1760 (2002). 10.1063/1.1430255 (Pubitemid 34159892)
10. O. V. Gritsenko and E. J. Baerends, J. Chem. Phys. 0021-9606 117, 9154 (2002). 10.1063/1.1516800
11. O. V. Gritsenko, B. Brada, and E. J. Baerends, J. Chem. Phys. 0021-9606 119, 1937 (2003). 10.1063/1.1582839
12. T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, Phys. Rev. B 0163-1829 79, 201205 (2009). 10.1103/PhysRevB.79.201205
13. S. Kümmel and L. Kronik, Rev. Mod. Phys. 0034-6861 80, 3 (2008). 10.1103/RevModPhys.80.3
14. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 0031-9007 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
15. A. Seidl, A. Gorling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 0163-1829 53, 3764 (1996). 10.1103/PhysRevB.53.3764
16. R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. 0066-426X 61, 85 (2010).
17. L. S. Ced́rbaum, G. Hohlneicher, and W. Niessen, Chem. Phys. Lett. 0009-2614 18, 503 (1973). 10.1016/0009-2614(73)80451-8
18. L. S. Cederbaum, G. Hohlneicher, and S. Peyerimhoff, Chem. Phys. Lett. 0009-2614 11, 421 (1971). 10.1016/0009-2614(71)80375-5
19. J. D. Doll and Wp. Reinhard, J. Chem. Phys. 0021-9606 57, 1169 (1972). 10.1063/1.1678374
20. L. J. Sham and W. Kohn, Phys. Rev. 0096-8250 145, 561 (1966). 10.1103/PhysRev.145.561
21. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 1463-9076 9, 2932 (2007). 10.1039/b617919c
22. A. M. Teale, F. De Proft, and D. J. Tozer, J. Chem. Phys. 0021-9606 129, 044110 (2008). 10.1063/1.2961035
23. D. J. Tozer and N. C. Handy, J. Chem. Phys. 0021-9606 109, 10180 (1998). 10.1063/1.477711 (Pubitemid 128678452)
24. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
25. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. 0020-7608 70, 933 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5<933::AID- QUA39>3.0.CO;2-Z
26. M. E. Casida and D. R. Salahub, J. Chem. Phys. 0021-9606 113, 8918 (2000). 10.1063/1.1319649 (Pubitemid 32033357)
27. S. Ivanov and R. J. Bartlett, J. Chem. Phys. 0021-9606 114, 1952 (2001). 10.1063/1.1342809
28. L. Veseth, J. Chem. Phys. 0021-9606 114, 8789 (2001). 10.1063/1.1364676 (Pubitemid 32535647)
29. D. J. Tozer, J. Chem. Phys. 0021-9606 119, 12697 (2003). 10.1063/1.1633756
30. F. Della Sala and A. Gorling, J. Chem. Phys. 0021-9606 118, 10439 (2003). 10.1063/1.1560132
31. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, J. Chem. Phys. 0021-9606 126, 191109 (2007). 10.1063/1.2741248 (Pubitemid 46794108)
32. A. Savin, in Recent Advances in Density Functional Methods Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 129.
33. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 0021-9606 115, 3540 (2001). 10.1063/1.1383587
34. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 0009-2614 393, 51 (2004). 10.1016/j.cplett.2004.06.011
35. J. Toulouse, A. Savin, and H. J. Flad, Int. J. Quantum Chem. 0020-7608 100, 1047 (2004). 10.1002/qua.20259
36. R. Baer and D. Neuhauser, Phys. Rev. Lett. 0031-9007 94, 043002 (2005). 10.1103/PhysRevLett.94.043002 (Pubitemid 40607221)
37. I. C. Gerber and J. G. Angyan, Chem. Phys. Lett. 0009-2614 415, 100 (2005). 10.1016/j.cplett.2005.08.060 (Pubitemid 41425851)
38. M. J. G. Peach, T. Helgaker, P. Salek, T. W. Keal, O. B. Lutnaes, D. J. Tozer, and N. C. Handy, Phys. Chem. Chem. Phys. 1463-9076 8, 558 (2006). 10.1039/b511865d
39. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 0021-9606 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
40. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 1089-5639 110, 13126 (2006). 10.1021/jp066479k (Pubitemid 46065870)
41. J. D. Chai and M. Head-Gordon, J. Chem. Phys. 0021-9606 128, 084106 (2008). 10.1063/1.2834918 (Pubitemid 351328681)
42. R. Baer, E. Livshits, and D. Neuhauser, Chem. Phys. 0301-0104 329, 266 (2006). 10.1016/j.chemphys.2006.06.041
43. E. Livshits and R. Baer, J. Phys. Chem. A 1089-5639 112, 12789 (2008). 10.1021/jp803606n
44. E. Livshits, R. Baer, and R. Kosloff, J. Phys. Chem. A 1089-5639 113, 7521 (2009). 10.1021/jp900892r
45. T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 0002-7863 131, 2818 (2009). 10.1021/ja8087482
46. H. R. Eisenberg and R. Baer, Phys. Chem. Chem. Phys. 1463-9076 11, 4674 (2009). 10.1039/b902589h
47. J. T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
48. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio, Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. -P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock III, W. Zhang, A. T. Bell, and A. K. Chakraborty, Phys. Chem. Chem. Phys. 1463-9076 8, 3172 (2006). 10.1039/b517914a
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian, Inc., Wallingford CT, 2003.
50. A. W. Potts and W. C. Price, Proc. R. Soc. London, Ser. A 0950-1207 326, 181 (1972). 10.1098/rspa.1972.0004
51. K. L. Nixon, W. D. Lawrance, and M. J. Brunger, Chem. Phys. Lett. 0009-2614 474, 23 (2009). 10.1016/j.cplett.2009.04.017
52. H. Van Lonkhuyzen and C. A. De Lange, Chem. Phys. 0301-0104 89, 313 (1984). 10.1016/0301-0104(84)85319-7
53. J. A. Nichols, D. L. Yeager, and P. Jorgensen, J. Chem. Phys. 0021-9606 80, 293 (1984). 10.1063/1.446445
54. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, Phys. Rev. B 0163-1829 77, 115123 (2008). 10.1103/PhysRevB.77.115123
55. J. Janak, Phys. Rev. B 0163-1829 18, 7165 (1978). 10.1103/PhysRevB.18. 7165
56. M. Levy and A. Nagy, Phys. Rev. Lett. 0031-9007 83, 4361 (1999). 10.1103/PhysRevLett.83.4361
57. S. T. Epstein, Am. J. Phys. 0002-9505 22, 613 (1954). 10.1119/1.1933856
58. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. 0021-9606 126, 104102 (2007). 10.1063/1.2566637 (Pubitemid 46440077)
59. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, Phys. Rev. A 1050-2947 76, 040501 (2007). 10.1103/PhysRevA.76.040501 (Pubitemid 47569096)
60. A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, Science 0036-8075 321, 792 (2008). 10.1126/science.1158722
61. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3269030 E-JCPSA6-131-019947 for experimental and computed vertical ionization energies (eV) for various molecules.