Constraint dynamics for quantum Monte Carlo calculations

Journal of Chemical Physics

Volumn 113, Issue 1, 2000, Pages 44-47

  Sarsa, A ^a   Schmidt, K E ^a   Moskowitz, J W ^b  

^a ARIZONA STATE UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; DIFFUSION; EQUATIONS OF MOTION; GROUND STATE; LAGRANGE MULTIPLIERS; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; QUANTUM THEORY; WATER;

CONSTRAINT DYNAMICS; QUANTUM CHEMISTRY; ROTATIONAL DEGREE OF FREEDOM;

MOLECULAR DYNAMICS;

EID: 0034228968     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481771     Document Type: Article

References (8)

1. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore. 1994).
2. Quantum Monte Carlo Methods in Physics and Chemistry edited by M. P. Nightingale and C. J. Umrigar (Kluwer, Dordrecht, 1999).
3. V. Buch, J. Chem. Phys. 97, 726 (1992).
4. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975); 65, 411 (1976).
5. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975); 65, 411 (1976).
6. J-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
7. J. K. Gregory and D. C. Clary, Chem. Phys. Lett. 228, 547 (1994).
8. A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Quo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 102, 3586 (1998).