Ab initio molecular dynamics: Theory and Implementation

AcknowledgmentsOur knowledge on ab initio molecular dynamics has slowly grown in a fruitfuland longstanding collaboration with Michele Parrinello, initially at IBM ZurichResearch Laboratory in Rüschlikon and later at the Max–Planck–Institut fürFestkörperforschung in Stuttgart, which we gratefully acknowledge at this occasion.In addition, we profited enormously from pleasant cooperations with toomany colleagues and friends to be named here.References1. O. M. Aagaard, R. J. Meier, and F. Buda, J. Am. Chem. Soc. 120, 7174(1998).2. M. Aida, H. Yamataka, and M. Dupuis, Chem. Phys. Lett. 292, 474 (1998).3. M. Aida, H. Yamataka, and M. Dupuis, Theor. Chem. Acc. 102, 262 (1999).4. H. Akai and P.H. Dederichs, J. Phys. C 18, 2455 (1985).5. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73,2599 (1994).6. A. Alavi, M. Parrinello, and D. Frenkel, Science 269, 1252 (1995).7. A. Alavi, in Monte Carlo and Molecular Dynamics of Condensed Matter Systems,Chapt. 25, p. 648, eds. K. Binder and G. Ciccotti (Italien PhysicalSociety SIF, Bologna, 1996).8. A. Alavi, P. Hu, T. Deutsch, P. L. Silvestrelli, and J. Hutter, Phys. Rev. Lett.80, 3650 (1998).9. A. Alavi, private communication.10. M. Albrecht, A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Chem. Phys. Lett.285, 174 (1998).11. D. Alfe and M. J. Gillan, Phys. Rev. B 58, 8248 (1998).12. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (ClarendonPress, Oxford, 1987; reprinted 1990).13. F. Ancilotto, G. L. Chiarotti, S. Scandolo, and E. Tosatti, Science 275, 1288(1997).14. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).15. H. C. Andersen, J. Comput. Phys. 52, 24 (1983).16. W. Andreoni, Z. Phys. D 19, 31 (1991).17. W. Andreoni, Annu. Rev. Phys. Chem. 49, 405 (1998).18. W. Andreoni, Perspect. Drug Discovery Des. 9–11, 161 (1998).19. W. Andreoni and A. Curioni, Appl. Phys. A A66, 299 (1998).20. F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, and C. Floriani,Chem. Phys. Lett. 291, 57 (1998).21. J. F. Annett, Comput. Mat. Sci 4, 23 (1995).22. M. I. Aoki and K. Tsumuraya, Phys. Rev. B 56, 2962 (1997).23. T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. Lett. 69, 1077(1992).24. T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. B 45, 1538(1992).127