Parallel aspects of quantum molecular dynamics simulations of liquids

Computer Physics Communications

Volumn 128, Issue 1, 2000, Pages 284-294

  Hedman, Fredrik ^a   Laaksonen, Aatto ^b  

^a Parallelldatorcentrum   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATA COMMUNICATION SYSTEMS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; INTERFACES (COMPUTER); LIQUIDS; MOLECULAR DYNAMICS; PARALLEL ALGORITHMS; QUANTUM THEORY; RESPONSE TIME (COMPUTER SYSTEMS);

LINEAR SCALING METHODS; MESSAGE PASSING INTERFACE; QUANTUM CHEMISTRY;

PARALLEL PROCESSING SYSTEMS;

EID: 0034625272     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(00)00082-5     Document Type: Article

References (27)

1. P.S. Pacheco, Parallel Programming with MPI (Morgan Kaufmann, 1997).
2. D.A. Patterson, J.L. Hennessy, Computer Architecture A Quantitative Approach, 2nd Edn. (Morgan Kaufmann, 1996).
3. F. Hedman, A. Laaksonen, Int. J. Quantum Chem. 46 (1993) 27.
4. F. Hedman, A. Laaksonen, Large Scale Parallel Molecular Dynamics Simulations, in: Balbuena, Seminario [25], Chapter 7, pp. 231-280.
5. A. Laaksonen, Y. Tu, Methods of Incorporating Quantum Mechanical Calculations into Molecular Dynamics Simulations, in: Balbuena, Seminario [25], Chapter 1, pp. 1-29.
6. W.T. Yang, Phys. Rev. Lett. 66 (1991) 1438.
7. W.T. Yang, J. Chem. Phys. 94 (1991) 1208.
8. K. Laasonen, M. Sprik, M. Parrinello, R. Car, J. Chem. Phys. 99 (1993) 9080.
9. M. Sprik, J. Hutter, M. Parrinello, J. Chem. Phys. 105 (1996) 1142.
10. L.D. Site, A. Alavi, R.M. Lynden-Bell, Mol. Phys. 96 (1999) 1683.
11. A. Alavi, J. Kohanoff, M. Parrinello, D. Frenkel, Phys. Rev. Lett. 73 (1994) 2599.
12. L. Verlet, Phys. Rev. 159 (1967) 98.
13. D. Fincham, Mol. Simul. 1 (1987) 1.
14. W. Smith, Theor. Chim. Acta 84 (1993) 385.
15. A. Laaksonen, Comput. Phys. Commun. 42 (1986) 271.
16. M. Schmidt et al., J. Comput. Chem. 14 (1993) 1347.
17. F. Hedman, A. Laaksonen, An embarrassingly parallel ab initio MD method for liquids, in: Applied Parallel Computing, 4th International Workshop, PARA'98, B. Kågström, J. Dongarra, E. Elmroth, J. Waśniewski (Eds.), Lecture Notes in Computer Science, Vol. 1541 (Springer, Berlin, 1998) pp. 224-229.
18. C. Newham, B. Rosenblatt, Learning the Bash Shell, 2nd Edn. (O'Reilly & Associates, Inc., 1998).
19. S. Nóse, Mol. Phys. 52 (1984) 255.
20. W. Hoover, Phys. Rev. A 31 (1985) 1695.
21. A. Soper, F. Bruni, M. Ricci, J. Chem. Phys. 106 (1997) 247.
22. A. Lyubartsev, A. Laaksonen, Car-Parrinello simulations of liquid water, Chem. Phys. Lett., in press.
23. P.G. Kusalik, I.M. Svishchev, Science 265 (1994) 1219.
24. A. Grimshaw, A. Ferrari, G. Lindahl, K. Holcomb, Commun. ACM 41 (1998) 46.
25. P.B. Balbuena, J.M. Seminario (eds.), Molecular dynamics: From classical to quantum methods, Theoretical and Computational Chemistry, Vol. 7 (Elsevier, Amsterdam, 1999).
26. W.S. Benedict, N. Gailar, E.K. Plyler, J. Chem. Phys. 24 (1965) 1139.
27. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, Mol. Phys. 73 (1991) 74.