Ab initio path integral molecular dynamics: Basic ideas

Journal of Chemical Physics

Volumn 104, Issue 11, 1996, Pages 4077-4082

  Marx, Dominik ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001256220     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471221     Document Type: Article

References (26)

1. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
2. R. P. Feynman, Statistical Mechanics (Addison-Wesley, Redwood City, 1972).
3. L. S. Schulman, Techniques and Applications of Path Integration (Wiley, New York, 1981).
4. H. Kleinert, Path Integrals in Quantum Mechanics, Statistics and Polymer Physics (World Scientific, Singapore, 1990).
5. D. Chandler, in Liquids, Freezing, and Class Transition, edited by J. P. Hansen, D. Levesque, and J. Zinn-Justin (Elsevier, Amsterdam, 1991).
6. B. J. Berne and D. Thirumalai, Annu. Rev. Phys. Chem. 37, 401 (1986).
7. M. J. Gillan, in Computer Modelling of Fluids Polymers and Solids, edited by C. R. A. Catlow, S. C. Parker, and M. P. Allen (Kluwer, Dordrecht, 1990).
8. K. E. Schmidt and D. M. Ceperley, in Monte Carlo Methods in Condensed Matter Physics, edited by K. Binder (Springer, Berlin, 1992).
9. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995).
10. D. M. Ceperley and E. L. Pollock, Phys. Rev. Lett. 56, 351 (1986)
11. D. M. Ceperley, Phys. Rev. Lett. 69, 331 (1992).
12. C. Pierleoni, D. M. Ceperley, B. Bernu, and W. R. Magro, Phys. Rev. Lett. 73, 2145 (1994).
13. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
14. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
15. D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990).
16. G. Galli and M. Parrinello, in Computer Simulations in Materials Science, edited by M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991).
17. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
18. D. Marx and M. Parrinello, Z. Phys. B (Rapid Note) 95, 143 (1994); a misprinted sign in the equation is correctly given in Eq. (2.12) of the present publication.
19. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University, Oxford, 1989).
20. W. Kolos, Adv. Quantum Chem. 5, 99 (1970).
21. J. Cao and B. J. Berne, J. Chem. Phys. 99, 2902 (1993).
22. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981).
23. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984).
24. B. De Raedt, M. Sprik, and M. L. Klein, J. Chem. Phys. 80, 5719 (1984).
25. R. W. Hall and B. J. Berne, J. Chem. Phys. 81, 3641 (1984).
26. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).