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References
Y. Duan, L. Wang, P. Kollman, P. Natl. Acad. Sci. USA 95, 9897 (1998)
Q. Zhong, P. Moore, D. Newns, M. Klein, FEBS Lett. 427, 267 (1998)
Q. Zhong, Q. Jiang, P. Moore, D. Newns, M. Klein, Biophys. J. 74, 3 (1998)
R. Car, M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)
G. Galli, M. Parrinello, in Proceedings of the NATO Advanced Study Institute on Computer Simulation in Material Schience: Interatomic Potentiols, Simulation Techniques and Applications, Aussois, France, 25 March - 5 April 1991, Vol. 3, ed. by M. Meyer, V. Pontikis (Kluwer Academic Publishers, Dordrecht, The Netherlands, 1991), Vol. 3, pp. 283–304
D. Heermann, Computer Simulation Methods (Springer, Berlin Heidelberg New York, 1986)
H. Berendsen, J. Postma, W. van Gunsteren, A. DiNola, J. Haak, J. Chem. Phys. 81, 3684 (1984)
H. Andersen, J. Chem. Phys. 72, 2384 (1980)
W. Hoover, Phys. Rev. A 31, 1695 (1985)
A. Voter, F. Montalenti, T. Germann, Annu. Rev. Mater. Res. 32, 321 (2002)
J. Lennard-Jones, P. Roy. Soc. Lond. 43, 461 (1931)
P. Morse, Phys. Rev. 34, 57 (1929)
A. Rahman, Phys. Rev. 136, A405 (1964)
L. Verlet, Phys. Rev. 159, 98 (1967)
J. Tersoff, Phys. Rev. Lett. 56, 632 (1986)
J. Tersoff, Phys. Rev. B 37, 6991 (1988)
J. Tersoff, Phys. Rev. Lett. 61, 2879 (1988)
J. Tersoff, Phys. Rev. B 39, 5566 (1989)
W. Jorgensen, J. Madura, C. Swenson, J. Am. Chem. Soc. 106, 6638 (1984)
N. Allinger, K. Chen, J. Lii, J. Comput. Chem. 17, 642 (1996)
W. Jorgensen, D. Maxwell, J. Tiradorives, J. Am. Chem. Soc. 118, 11225 (1996)
W. Cornell, P. Cieplak, C. Bayly, I. Gould, K. Merz, D. Ferguson, D. Spellmeyer, T. Fox, J. Caldwell, P. Kollman, J. Am. Chem. Soc. 118, 2309 (1996)
T. Halgren, J. Comput. Chem. 17, 490 (1996)
S. Nath, F. Escobedo, J. de Pablo, J. Chem. Phys. 108, 9905 (1998)
M. Martin, J. Siepmann, J. Phys. Chem. B 102, 2569 (1998)
H. Sun, J. Phys. Chem. B 102, 7338 (1998)
D. Brenner, Mat. Res. Soc. Symp. Proc. 141, 59 (1989)
M. Ramana Murty, H. Atwater, Phys. Rev. B 51, 4889 (1995)
A. Dyson, P. Smith, Surf. Sci. 355, 140 (1996)
D. Brenner, Phys. Rev. B 42, 9458 (1990)
D. Brenner, Phys. Rev. B 46, 1948 (1992)
D. Brenner, J. Harrison, C. White, R. Colton, Thin Solid Films 206, 220 (1991)
D. Brenner, K. Tupper, S. Sinnott, R. Colton, J. Harrison, Abstr. Pap. Am. Chem. S. 207, 166 (1994)
J. Harrison, S. Stuart, D. Robertson, C. White, J. Phys. Chem. B 101, 9682 (1997)
S. Sinnott, R. Colton, C. White, O. Shenderova, D. Brenner, J. Harrison, J. Vac. Sci. Technol. A 15, 936 (1997)
J. Harrison, C. White, R. Colton, D. Brenner, Phys. Rev. B 46, 9700 (1992)
J. Harrison, R. Colton, C. White, D. Brenner, Wear 168, 127 (1993)
J. Harrison, C. White, R. Colton, D. Brenner, J. Phys. Chem. 97, 6573 (1993)
J. Harrison, D. Brenner, J. Am. Chem. Soc. 116, 10399 (1994)
J. Harrison, C. White, R. Colton, D. Brenner, Thin Solid Films 260, 205 (1995)
M. Perry, J. Harrison, Langmuir 12, 4552 (1996)
D. Allara, A. Parikh, E. Judge, J. Chem. Phys. 100, 1761 (1994)
R. Smith, K. Beardmore, Thin Solid Films 272, 255 (1996)
M. Nyden, T. Coley, S. Mumby, Polym. Eng. Sci 37, 1496 (1997)
J. Che, T. Cagin, W. Goddard, Theor. Chem. Acc. 102, 346 (1999)
K. Nordlund, J. Keinonen, T. Mattila, Phys. Rev. Lett. 77, 699 (1996)
S. Stuart, B. Berne, J. Phys. Chem. 100, 11934 (1996)
R. Hockney, J. Eastwood, Computer Simulation Using Particles (McGraw-Hill, New-York, USA, 1981)
W. Swope, H. Andersen, P. Berens, K. Wilson, J. Chem. Phys. 76, 637 (1982)
D. Beeman, J. Comput. Phys. 20, 130 (1976)
G. Martyna, M. Tuckerman, J. Chem. Phys. 102, 8071 (1995)
M. Tuckerman, B. Berne, G. Martyna, J. Chem. Phys. 97, 1990 (1992)
C. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Chap. 9) (Prentice Hall, Englewood Cliffs, NJ, USA, 1971)
H. Yoshida, Phys. Lett. A 150, 262 (1990)
D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 1996)
M. Allen, D. Tildesley, Computer simulation of liquids (Clarendon Press, Oxford, 1987)
B. Todd, D. Evans, P. Daivis, Phys. Rev. E 52, 1627 (1995)
J. Irving, J. Kirkwood, J. Chem. Phys. 18, 817 (1950)
D. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976)
D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 2002)
M. Warrier, R. Schneider, E. Salonen, K. Nordlund, Contrib. Plasma Phys. 44, 307 (2004)
J. Klafter, M. Shlesinger, G. Zumofen, Phys. Today 2, 33 (1996)
E. Weinan, B. Engquist, Not. Am. Math. Soc 50, 1062 (2003)
B. Berne, G. Ciccotti, C. D.F. (eds.), Classical and Quantum Dynamics in Condensed Phase Simulations (World Scientific Publishing Company, Singapore, Singapore, 1998)
K. Binder, G. Ciccotti (eds.), Monte Carlo and Molecular Dynamics of Condensed Matter Systems (Editrice Compositori, Bologna, Italy, 1996)
G. Ciccotti, D. Frenkel, I. McDonald, Simulation of Liquids and Solids (North Holland, Amsterdam, 1987)
R. Esser, P. Grassberger, J. Grotendorst, M. Lewerenz (eds.), Molecular Dynamics on Parallel Computers (World Scientific Publishing Company, Singapore, Singapore, 1999)
D. Frenkel, B. Smit, Understanding Molecular Simulations: From Algorithms to Applications (Academic Press, San Diego, 2005)
R. Haberlandt, S. Fritzsche, G. Peinel, K. Heinzinger, Molekulardynamik - Grundlagen und Anwendungen (H.-L.Vörtler, Lehrbuch, Vieweg, Wiesbaden, 1995)
G. Gray, K. Gubbins, Theory of Molecular Fluids (Clarendon Press, Oxford, 1984)
G. Schatz, Rev. Mod. Phys. 61, 669 (1989)
M. Sprik, in NATO ASI Series C, Vol. 397, ed. by M. Allen, D. Tildesley (Kluwer Academic Publishers, Dordrecht, The Netherlands, 1993), Vol. 397, pp. 211–259
M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, M. Payne, J. Phys-Condens. Mat. 14, 2717 (2002)
P. Blöchl, Phys. Rev. B 50, 17953 (1994)
M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun. 107, 187 (1997)
R. Kendall, E. Apra, D. Bernholdt, E. Bylaska, M. Dupuis, G. Fann, R. Harrison, J. Ju, J. Nichols, J. Nieplocha, T. Straatsma, T. Windus, A. Wong, Comput. Phys. Commun. 128, 260 (2000)
G. Kresse, J. Furthmuller, Phys. Rev. B 54, 11169 (1996)
M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, J. Montgomery, Jr., T. Vreven, K. Kudin, J. Burant, J. Millam, S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. Knox, H. Hratchian, J. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. Stratmann, O. Yazyev, A. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Ayala, K. Morokuma, G. Voth, P. Salvador, J. Dannenberg, V. Zakrzewski, S. Dapprich, A. Daniels, M. Strain, O. Farkas, D. Malick, A. Rabuck, K. Raghavachari, J. Foresman, J. Ortiz, Q. Cui, A. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Martin, D. Fox, T. Keith, C. Al-Laham, M.A.and Peng, A. Nanayakkara, M. Challacombe, P. Gill, B. Johnson, W. Chen, M. Wong, C. Gonzalez, J. Pople, Gaussian 03 User’s Reference, Revision C.02. newblock Gaussian, Inc., Wallingford, CT, 2004
H.J. Werner, P. Knowles, R. Lindh, R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. Amos, A. Bernhardsson, A. Berning, D. Cooper, M. Deegan, A. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. Lloyd, S. McNicholas, W. Meyer, M. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO, Version 2006.1. newblock Cardiff, UK (2006). newblock A package of ab initio programs, see http://www.molpro.net
X. Gonze, J.M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Raty, D. Allan, Comp. Mater. Sci. 25, 478 (2002)
X. Gonze, G. Rignanese, M. Verstraete, J. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, P. Ghosez, M. Veithen, J. Raty, V. Olevanov, F. Bruneval, L. Reining, R. Godby, G. Onida, D. Hamann, D. Allan, Z. Kristallogr. 220, 558 (2005)
G. Pastore, E. Smargiassi, F. Buda, Phys. Rev. A 44, 6334 (1991)
M. Allen, D. Tildesley, Computer simulation of liquids (Clarendon Press: Oxford, 1990)
P.E. Blöchl, M. Parrinello, Phys. Rev. B 45, 9413 (1992)
E. Fois, A. Selloni, M. Parrinello, R. Car, J. Phys. Chem. 92, 3268 (1988)
A. Pasquarello, K. Laasonen, R. Car, C. Lee, D. Vanderbilt, Phys. Rev. Lett. 69, 1982 (1992)
Y. Yamaguchi, Y. Osamura, J. Goddard, H. Schaefer, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994)
W. Hehre, L. Radom, P. Schleyer, J. Pople, Ab initio molecular orbital theory (Wiley, New York, 1986)
M. Headgordon, J. Phys. Chem. 100, 13213 (1996)
W. Kohn, A. Becke, R. Parr, J. Phys. Chem. 100, 12974 (1996)
T. Dunning, Advances in Molecular and Electronic Structure Theory, Vol. 1 (Jai Press, Greenwich, CT, 1990)
B. Jeziorski, R. Moszynski, K. Szalewicz, Chem. Rev. 94, 1887 (1994)
J. Murrell, S. Carter, S. Farantos, P. Huxley, A. Varandas, Molecular Potential Energy Functions (John Wiley and Sons Ltd, New York, 1984)
D. Truhlar, R. Steckler, M. Gordon, Chem. Rev. 87, 217 (1987)
J. Ischtwan, M. Collins, J. Chem. Phys. 100, 8080 (1994)
M. Collins, Adv. Chem. Phys. 93, 389 (1996)
T.S. Ho, H. Rabitz, J. Chem. Phys. 104, 2584 (1996)
T. Hollebeek, T.S. Ho, H. Rabitz, J. Chem. Phys. 106, 7223 (1997)
T.S. Ho, H. Rabitz, in Fashioning a Model: Optimization Methods in Chemical Physics, ed. by A. Ernesti, J. Hutson, N. Wright (1998), pp. 28–34
T. Helgaker, E. Uggerud, H. Jensen, Chem. Phys. Lett. 173, 145 (1990)
W. Chen, W. Hase, H. Schlegel, Chem. Phys. Lett. 228, 436 (1994)
R. Steckler, G. Thurman, J. Watts, R. Bartlett, J. Chem. Phys. 106, 3926 (1997)
A. Varandas, P. Abreu, Chem. Phys. Lett. 293, 261 (1998)
Y. Chuang, D. Truhlar, J. Phys. Chem. A 101, 3808 (1997)
J. Corchado, J. Espinosa-Garcia, O. Roberto-Neto, Y. Chuang, D. Truhlar, J. Phys. Chem. A 102, 4899 (1998)
M. Jordan, K. Thompson, M. Collins, J. Chem. Phys. 102, 5647 (1995)
M. Jordan, K. Thompson, M. Collins, J. Chem. Phys. 103, 9669 (1995)
M. Jordan, M. Collins, J. Chem. Phys. 104, 4600 (1996)
K. Thompson, M. Collins, J. Chem. Soc. Faraday T. 93, 871 (1997)
K. Thompson, M. Jordan, M. Collins, J. Chem. Phys. 108, 564 (1998)
K. Thompson, M. Jordan, M. Collins, J. Chem. Phys. 108, 8302 (1998)
T. Ishida, G. Schatz, J. Chem. Phys. 107, 3558 (1997)
I. Takata, T. Taketsugu, K. Hirao, M. Gordon, J. Chem. Phys. 109, 4281 (1998)
T. Hollebeek, T.S. Ho, H. Rabitz, Annu. Rev. Phys. Chem. 50, 537 (1999)
D. Fincham, Mol. Simulat. 13, 1 (1994)
S. Deleeuw, J. Perram, E. Smith, P. Roy. Soc. Lond. A Mat. 373, 27 (1980)
S. Deleeuw, J. Perram, E. Smith, P. Roy. Soc. Lond. A Mat. 373, 57 (1980)
S. Deleeuw, J. Perram, E. Smith, P. Roy. Soc. Lond. A Mat. 388, 177 (1983)
T. Schlick, R. Skeel, A. Brunger, L. Kale, J. Board, J. Hermans, K. Schulten, J. Comput. Phys. 151, 9 (1999)
A. Appel, Siam J. Sci. Stat. Comp. 6, 85 (1985)
J. Barnes, P. Hut, Nature 324, 446 (1986)
L. Greengard, V. Rokhlin, J. Comput. Phys. 73, 325 (1987)
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Schneider, R., Sharma, A.R., Rai, A. (2008). Introduction to Molecular Dynamics. In: Fehske, H., Schneider, R., Weiße, A. (eds) Computational Many-Particle Physics. Lecture Notes in Physics, vol 739. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74686-7_1
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