Abstract
Molecular dynamics (MD) simulation, in which atom positions are evolved by integrating the classical equations of motion in time, is now a well established and powerful method in materials research. An appealing feature of MD is that it follows the actual dynamical evolution of the system, making no assumptions beyond those in the interatomic potential, which can, in principle, be made as accurate as desired. However, the limitation in the accessible simulation time represents a substantial obstacle in making useful predictions with MD. Resolving individual atomic vibrations — a necessity for maintaining accuracy in the integration — requires time steps on the order of femtoseconds, so that reaching even one microsecond is very difficult on today’s fastest processors. Because this integration is inherently sequential in nature, direct, spatial parallelization does not help significantly; it just allows simulations of nanoseconds on much larger systems.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
A.F. Voter, R Montalenti, and T.C. Germann, “Extending the time scale in atomistic simulation of materials,” Annu. Rev. Mater. Res., 32, 321–346, 2002.
D. Chandler, “Statistical-mechanics of isomerization dynamics in liquids and transition-state approximation,” J. Chem. Phys., 68, 2959–2970, 1978.
A.F. Voter and J.D. Doll, “Dynamical corrections to transition state theory for mul-tistate systems: surface self-diffusion in the rare-event regime,” J. Chem. Phys., 82, 80–92, 1985.
C.H. Bennett, “Molecular dynamics and transition state theory: simulation of infre-quent events,” ACS Symp. Ser., 63–97, 1977.
R. Marcelin, “Contribution à l’étude de la cinétique physico-chimique,” Ann. Physique, 3, 120–231, 1915.
E.P. Wigner, “On the penetration of potential barriers in chemical reactions,” Z. Phys. Chemie B, 19, 203, 1932.
H. Eyring, “The activated complex in chemical reactions,” J. Chem. Phys., 3, 107–115, 1935.
P. Pechukas, “Transition state theory,” Ann. Rev. Phys. Chem., 32, 159–177, 1981.
D.G. Truhlar, B.C. Garrett, and S.J. Klippenstein, “Current status of transition state theory,” J. Phys. Chem., 100, 12771–12800, 1996.
A.F. Voter and J.D. Doll, “Transition state theory description of surface self-diffusion: comparison with classical trajectory results,” J. Chem. Phys., 80, 5832–5838, 1984.
B.J. Berne, M. Borkovec, and J.E. Straub, “Classical and modern methods in reaction-rate theory,” J. Phys. Chem., 92, 3711–3725, 1988.
G.H. Vineyard, “Frequency factors and isotope effects in solid state rate processes,” J. Phys. Chem. Solids, 3, 121–127, 1957.
A.F. Voter, “Parallel-replica method for dynamics of infrequent events,” Phys. Rev. B, 57, 13985–13988, 1998.
J.P. Valleau and S.G. Whittington, “A guide to Monte Carlo for statistical mechanics: 1. highways,” In: B.J. Berne (ed.), Statistical Mechanics. A. A Modern Theoretical Chemistry, vol. 5, Plenum, New York, pp. 137–168, 1977.
B.J. Berne, G. Ciccotti, and D.F. Coker (eds.), Classical and Quantum Dynamics in Condensed Phase Simulations, World Scientific, Singapore, 1998.
A.F. Voter, “A method for accelerating the molecular dynamics simulation of infre-quent events,” J. Chem. Phys., 106, 4665–4677, 1997.
M.R. Sørensen and A.F. Voter, “Temperature-accelerated dynamics for simulation of infrequent events,” J. Chem. Phys., 112, 9599–9606, 2000.
W.F. Egelhoff, Jr. and I. Jacob, “Reflection high-energy electron-diffraction (RHEED) oscillations at 77K,” Phys. Rev. Lett., 62, 921–924, 1989.
F. Montalenti, M.R. Sørensen, and A.F. Voter, “Closing the gap between experiment and theory: crystal growth by temperature accelerated dynamics,” Phys. Rev. Lett., 87, 126101, 2001.
J.A. Sprague, F. Montalenti, B.P. Uberuaga, J.D. Kress, and A.F. Voter, “Simulation of growth of Cu on Ag(001) at experimental deposition rates” Phys. Rev. B, 66, 205415, 2002.
F. Montalenti and A.F. Voter, “Exploiting past visits or minimum-barrier knowledge to gain further boost in the temperature-accelerated dynamics method,” J. Chem. Phys., 116, 4819–4828, 2002.
G. Henkelman and H. Jónsson, “A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives,” J. Chem. Phys., 111, 7010–7022, 1999.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2005 Springer
About this chapter
Cite this chapter
Uberuaga, B.P., Montalenti, F., Germann, T.C., Voter, A.F. (2005). Accelerated Molecular Dynamics Methods. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_32
Download citation
DOI: https://doi.org/10.1007/978-1-4020-3286-8_32
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-3287-5
Online ISBN: 978-1-4020-3286-8
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)