An embarrassingly parallel ab initio MD method for liquids

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 1541, Issue , 1998, Pages 224-229

  Hedman, Fredrik ^a   Laaksonen, Aatto ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; DISTRIBUTION FUNCTIONS; LIQUIDS; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ARBITRARY LEVELS; BORN-OPPENHEIMER; COMPUTATIONAL SCHEMES; ENERGY GRADIENTS; HARTREE-FOCK LEVELS; QUANTUM CHEMICAL METHODOLOGY; RADIAL DISTRIBUTION FUNCTIONS;

QUANTUM CHEMISTRY;

EID: 22444453302     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/bfb0095340     Document Type: Conference Paper

References (8)

1. A. J. Stone and M. Alderton. Distributed multipole analysis--methods and applications. Molecular Physics, 56:1047-1064, 1985.
2. Fredrik Hedman and Aatto Laaksonen. A parallel quantum mechanical md simulation of liquids. Molecular Simulation, 20:265-284, 1998.
3. A. Laaksonen. Computer simulation package for liquids and solids with polar interactions. I. McMOLDYN/H20: Aqueous systems. Computer Physics Communications, 42:271, 1986.
4. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. A1-Laham, V.G. Zakrewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanaykkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, and J.A. Pople. Gaussian 94, (revision b2), 1995. Gaussian, Inc., Pittsburgh, PA.
5. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery Jr. The general atomic and molecular electronic structure system. Journal of Computational Chemsitry, 14:1347-1363, 1993.
6. S. N6se. A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics, 52:255-268, 1984.
7. W.G. Hoover. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A, 31:1695-1697, 1985.
8. A.K. Soper and M.G. Phillips. A determination of the structure of water at 25ºC Journal of Chemical Physics, 107:47-60, 1986.