Efficient pseudospectral methods for density functional calculations

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10131-10141

  Murphy, R B ^a   Cao, Y ^a   Beachy, M D ^a   Ringnalda, M N ^a   Friesner, R A ^b  

^a SCHRÖDINGER INC   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ELECTRONIC STRUCTURE; INTEGRAL EQUATIONS; MATHEMATICAL OPERATORS; MATRIX ALGEBRA; PROBABILITY DENSITY FUNCTION;

COULOMB OPERATORS; DISCRETE FUNCTIONAL THEORY (DFT);

MOLECULAR DYNAMICS;

EID: 0033721428     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481704     Document Type: Article

References (18)

1. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
2. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
3. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
4. R. A. Friesner, J. Phys. Chem. 92, 3091 (1988).
5. J. M. Langlois, R. P. Muller, T. R. Coley, W. A. Goddard III, M. N. Ringnalda, Y. W. Won, and R. A. Friesner, J. Chem. Phys. 92, 7488 (1990).
6. R. B. Murphy, M. D. Beachy, R. A. Friesner, and M. N. Ringnalda, J. Chem. Phys. 103, 1481 (1995).
7. R. B. Murphy, W. T. Pollard, and R. A. Friesner, J. Chem. Phys. 106, 5073 (1997).
8. R. Kutteck, E. Apra, and J. Nichols, Chem. Phys. Lett. 238, 173 (1995).
9. C. A. White, B. G. Johnson, P. M. W. Gill, and M. H. Gordon, Chem. Phys. 253, 269 (1996).
10. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
11. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
12. M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997).
13. B. H. Greeley, T. V. Russo, D. T. Mainz, R. A. Friesner, J. M. Langlois, W. A. Goddard III, R. E. Donnelly Jr., and M. N. Ringnalda, J. Chem. Phys. 101, 4028 (1994).
14. L. Greenard and V. Rokhlin, J. Comput. Phys. 60, 187 (1985).
15. P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Phys. Chem. 94, 5564 (1990).
16. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
17. G. Scuseria, M. C. Strain, and M. J. Frisch, Science 271, 51 (1996).
18. R. A. Friesner, R. B. Murphy, M. D. Beachy, Y. Cao, W. T. Pollard, and M. N. Ringnalda, J. Phys. Chem. A 103, 1913 (1999).