Three approximations to the nonlocal and energy-dependent correlation potential in electron propagator theory

International Journal of Quantum Chemistry

Volumn 110, Issue 3, 2010, Pages 706-715

  Flores Moreno, R ^a   Melin, J ^a   Dolgounitcheva, O ^a   Zakrzewski, V G ^a   Ortiz, J V ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

Double Rydberg; Dyson orbital; Nucleotide; Propagator; Self energy

Indexed keywords

ACCURATE PREDICTION; CORRELATION POTENTIAL; DYSON ORBITAL; ELECTRON BINDING ENERGY; ELECTRON PROPAGATOR THEORY; ENERGY DEPENDENT; GROUND STATE ELECTRONIC STRUCTURE; HIGHLY-CORRELATED; INTERPRETABILITY; MOLECULAR ELECTRONIC STRUCTURE CALCULATIONS; NONLOCAL; ORBITAL RELAXATION; PERTURBATIVE APPROACH; PHOTOELECTRON SPECTRUM; PRACTICAL CALCULATION; QUASI PARTICLES; REFERENCE STATE; RYDBERG; RYDBERG ANIONS; SELF ENERGY; THIRD-ORDER; TRANSITION STATE; VALENCE ELECTRON; VIRTUAL ORBITALS;

ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR ELECTRONICS; NUCLEAR ENERGY; NUCLEIC ACIDS; NUCLEOTIDES; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; POTENTIAL ENERGY;

BINDING ENERGY;

EID: 73549084289     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22131     Document Type: Article

References (33)

1. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Wiley: New York, 1980.
2. (a) Linderberg, J.; Öhrn, Y. Propagators in Quantum Chemistry, 2nd ed.; Wiley-Interscience: Hoboken, NJ, 2004;
3. (b) von Niessen, W.; Schirmer, J.; Cederbaum, L. S. Comp Phys Rep 1984, 1, 57;
4. Ortiz, J. V. Adv Quantum Chem 1999, 35, 33;
5. Herman, M. F.; Freed, K. F.; Yeager, D. L. Adv Chem Phys 1981, 48, 1;
6. (e) Pickup, B. T.; Goscinski, O. Mol Phys 1973, 26, 1013.
7. (a) Seabra, G.; Kaplan, I. G.; Zakrzewski, V. G.; Ortiz, J. V. J Chem Phys 2004, 121, 4143;
8. (b) Seabra, G.; Kaplan, I. G.; Ortiz, J. V. J Chem. Phys 2005,123,114105;
9. Öhm, Y.; Born, G. Adv Quantum. Chem. 1981, 13,1.
10. (a) Ortiz, J. V. J Chem Phys 1996, 104, 7599;
11. (b) Ferreira, A. M.; Seabra, G.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum-Mechanical Prediction of Thermochemical Data, 131; Cioslowski, J., Ed.; Kluwer: Dordrecht, 2001.
12. Zakrzewski, V. G.; Ortiz, J. V.; Nichols, J. A.; Heryadi, D.; Yeager, D. L.; Golab, J. T. Int J Quantum. Chem 1996, 60, 29.
13. Yang, X.; Wang, X.-B.; Vorpagel, E. R.; Wang, L. S. Proc Natl Acad Sci 2004, 101,17588.
14. (a) Zakjevskii, V. V.; King, S. J.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J Am Chem Soc 2006, 128,13350;
15. (b) Zakjevskii, V. V.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. Int J Quantum Chem 2007, 107, 2266;
16. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. Int J Quantum Chem 2002, 90, 1547.
17. (a.) Flores-Moreno, R.; Ortiz, J. V. J Chem Phys 2008, 128, 164105;
18. (b) Dolgounitcheva, O.; Flores-Moreno, R.; Zakrzewski, V. G.; Ortiz, J. V. Int J Quantum Chem 2008,108, 2862.
19. (a) Slater, J. C. Adv Quantum Chem 1972,6,1;
20. (b) Slater, J. C. Purism; Wood, J. H. Int J Quantum Chem. 1971, 4, 3.
21. Janak, J. F. Phys Rev B 1978, 18, 7165.
22. Purvis, G. D.; Öhrn, Y. J Chem Phys 1974, 60, 4063.
23. Purvis, G. D.; Öhrn, Y. J Chem Phys 1976, 65, 917.
24. Flores-Moreno, R.; Zakrzewski, V. G.; Ortiz, J. V. J Chem Phys 2007,127, 134106.
25. (a) Coe, J. V.; Snodgrass, J. T.; Freidhoff, C. B.; McHugh, K. M.; Bowen, K. H. J Chem Phys 1985, 83, 3169;
26. (b) Snodgrass, J. T.; Coe, J. V.; Freidhoff, C. B.; McHugh, K. M.; Bowen, K. H. Faraday Discuss 1988, 86, 241;
27. Xu, S. J.; Niiles, J. M.; Hendricks, J. H.; Lyapustina, S. A.; Bowen, K. H. J Chem Phys 2002, 117, 5742.
28. (a) Ortiz, J. V. J Chem. Phys 1987, 87, 3557;
29. (b) Ortiz, J. V. J Phys Chem 1990, 94, 4762;
30. Ortiz, J. V. J Chem Phys 2002, 117, 5748.
31. (a) Ortiz, J. V. J Chem. Phys 1989,91, 7024;
32. (b) Melin, J.; Ortiz, J. V. J Chem Phys 2007, 127, 014307.
33. Hopper, H.; Lococo, M.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J Am Chem Soc 2000, 122, 12813.