Efficient vector potential method for calculating electronic and nuclear response of infinite periodic systems to finite electric fields

Journal of Chemical Physics

Volumn 126, Issue 10, 2007, Pages

  Springborg, Michael ^a   Kirtman, Bernard ^b  

^a SAARLAND UNIVERSITY   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC FIELD EFFECTS; HAMILTONIANS; NUMERICAL METHODS; PROBLEM SOLVING; VECTORS;

ELECTRONIC RESPONSES; NUCLEAR RESPONSES; NUMERICAL IMPLEMENTATION; THREE-DIMENSIONAL SYSTEMS; VECTOR POTENTIALS;

TIME VARYING SYSTEMS;

EID: 33947330754     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2711202     Document Type: Article

References (20)

1. D. M. Bishop, Adv. Chem. Phys. 104, 1 (1998).
2. B. Champagne and B. Kirtman, in Handbook of Advanced Electronic and Photonic Materials, edited by, H. S. Nalwa, (Academic, San Diego, CA, 2001), Vol. 9, Chap., p. 63.
3. B. Meyer and D. Vanderbilt, Phys. Rev. B 63, 205426 (2001).
4. I. Souza, J. Iiguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).
5. P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).
6. S. Díguez and D. Vanderbilt, Phys. Rev. Lett. 96, 056401 (2006).
7. M. Stengel and N. A. Spaldin, e-print cond-mat/0511042.
8. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
9. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
10. M. Springborg, B. Kirtman, and Y. Dong, Chem. Phys. Lett. 396, 404 (2004).
11. B. Kirtman, F. L. Gu, and D. M. Bishop, J. Chem. Phys. 0021-9606 10.1063/1.481907 113, 1294 (2000). An earlier uncoupled Hartree-Fock treatment was presented by V. N. Genkin and P. M. Mednis, Zh. Eksp. Teor. Fiz. 0044-4510 54, 1137 (1968); V. N. Genkin and P. M. Mednis, [Sov. Phys. JETP 27, 609 (1968)].
12. B. Kirtman, F. L. Gu, and D. M. Bishop, J. Chem. Phys. 0021-9606 10.1063/1.481907 113, 1294 (2000). An earlier uncoupled Hartree-Fock treatment was presented by V. N. Genkin and P. M. Mednis, Zh. Eksp. Teor. Fiz. 0044-4510 54, 1137 (1968); V. N. Genkin and P. M. Mednis, [Sov. Phys. JETP 27, 609 (1968)].
13. B. Kirtman, F. L. Gu, and D. M. Bishop, J. Chem. Phys. 0021-9606 10.1063/1.481907 113, 1294 (2000). An earlier uncoupled Hartree-Fock treatment was presented by V. N. Genkin and P. M. Mednis, Zh. Eksp. Teor. Fiz. 0044-4510 54, 1137 (1968); V. N. Genkin and P. M. Mednis, [Sov. Phys. JETP 27, 609 (1968)].
14. D. M. Bishop, F. L. Gu, and B. Kirtman, J. Chem. Phys. 114, 7633 (2001).
15. M. Dvornikov, e-print math.NA/0306092.
16. A. Avramopoulos, H. Reis, J. Li, and M. G. Papadopoulos, J. Am. Chem. Soc. 126, 6179 (2004).
17. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 120, 6346 (2004).
18. U. Eckart and A. J. Sadlej, Mol. Phys. 99, 735 (2001).
19. J. M. Luis, M. Duran, B. Champagne, and B. Kirtman, J. Chem. Phys. 113, 5203 (2000).
20. M. Torrent-Sucarrat, J. M. Luis, and B. Kirtman, J. Chem. Phys. 122, 204108 (2005).