Excited-state forces within a first-principles green's function formalism

Physical Review Letters

Volumn 90, Issue 7, 2003, Pages

  Ismail Beigi, Sohrab ^a,b   Louie, Steven G ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; CARBON DIOXIDE; CARRIER CONCENTRATION; EIGENVALUES AND EIGENFUNCTIONS; GREEN'S FUNCTION; GROUND STATE; MOLECULAR DYNAMICS; MOLECULES; NUMERICAL ANALYSIS; PHOTOLUMINESCENCE; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES;

BETHE-SALPETER EQUATION METHOD; CONSTRAINED DENSITY FUNCTIONAL THEORY; EXCITED STATE FORCES;

ELECTRON ENERGY LEVELS;

EID: 0037458410     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (16)

1. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 81, 2312 (1998).
2. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).
3. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. Lett. 80, 4514 (1998).
4. M. Rohlfing and S. G. Louie, Phys. Rev. B 62, 4927 (2000).
5. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
6. F. Mauri and R. Car, Phys. Rev. Lett. 75, 3166 (1995).
7. J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, J. Phys. Chem. 103, 4160 (1995).
8. K. W. Sattelmeyer, J. F. Stanton, J. Olsen, and J. Gauss, Chem. Phys. Lett. 347, 499 (2001).
9. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992), and references therein.
10. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986).
11. X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992).
12. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
13. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 86, 472 (2001).
14. NIST Chemistry WebBook, NIST Standard Reference Database #69, edited by P.J. Linstrom and W.G. Mallard, 2001 (http://webbook.nist.gov).
15. G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Krieger, New York, 1991).
16. M. I. McCarthy, P. Rosums, H.-J. Werner, P. Botschwina, and V. Vaida, J. Chem. Phys. 86, 6693 (1987).