Skip to main content
SpringerLink
Log in

Accelerated Molecular Dynamics Methods for Long-Time Simulations in Materials

  • Chapter
  • First Online:
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

Abstract

Many important processes in materials and chemical systems are intrinsically atomistic in nature but involve timescales that span many orders of magnitude, thus exceeding what can be directly simulated using molecular dynamics. In this paper, dedicated to William A. Goddard III, we give a brief introduction to the accelerated molecular dynamics (AMD) methodology, which is aimed at this problem. AMD methods exploit the infrequent-event nature of the activated processes that typically comprise this long-time evolution. In favorable cases, these methods can predict state-to-state evolution that approximates what would result from an extremely long molecular dynamics simulation, and the most accurate of the methods can do this to arbitrary accuracy. We present some examples of applications of these methods and discuss the greatest ongoing challenge for the methods.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. A.F. Voter, in Radiation Effects in Solids, ed. by K.E. Sickafus, E.A. Kotomin, B.P. Uberuaga (Springer, NATO Publishing Unit, Dordrecht, The Netherlands, 2006), pp. 1–24

    Google Scholar 

  2. A.F. Voter, Phys. Rev. B 57, 13985 (1998)

    Article  Google Scholar 

  3. A.F. Voter, J. Chem. Phys. 106, 4665 (1997)

    Article  CAS  Google Scholar 

  4. A.F. Voter, Phys. Rev. Lett. 78, 3908 (1997)

    Article  CAS  Google Scholar 

  5. M.R. Sørensen, A.F. Voter, J. Chem. Phys. 112, 9599 (2000)

    Article  Google Scholar 

  6. B.P. Uberuaga, F. Montalenti, T.C. Germann, A.F. Voter, in Handbook of Materials Modeling, Part A—Methods, ed. by S. Yip (Springer, Dordrecht, 2005), p. 629

    Google Scholar 

  7. D. Perez, B.P. Uberuaga, A.F. Voter, Comput. Mater. Sci. 100, 90 (2015)

    Article  CAS  Google Scholar 

  8. R.J. Zamora, B.P. Uberuaga, D. Perez, A.F. Voter, Annu. Rev. Chem. Biomol. Eng. 7, 3.1 (2016)

    Google Scholar 

  9. D. Chandler, J. Chem. Phys. 68, 2959 (1978)

    Article  CAS  Google Scholar 

  10. A.F. Voter, J.D. Doll, J. Chem. Phys. 82, 80 (1985)

    Article  CAS  Google Scholar 

  11. A.F. Voter, F. Montalenti, T.C. Germann, Annu. Rev. Mater. Res. 32, 321 (2002)

    Article  CAS  Google Scholar 

  12. R. Marcelin, Ann. Phys. 3, 120 (1915)

    Article  CAS  Google Scholar 

  13. E. Wigner, Z. Phys. Chem. B 19, 203 (1932)

    Article  Google Scholar 

  14. H. Eyring, J. Chem. Phys. 3, 107 (1935)

    Article  CAS  Google Scholar 

  15. P. Pechukas, Annu. Rev. Phys. Chem. 32, 159 (1981)

    Article  CAS  Google Scholar 

  16. O. Kum, B.M. Dickson, S.J. Stuart, B.P. Uberuaga, A.F. Voter, J. Chem. Phys. 121, 9808 (2004)

    Article  CAS  Google Scholar 

  17. D. Perez, B.P. Uberuaga, Y. Shim, J.G. Amar, A.F. Voter, Annu. Rep. Comput. Chem. 5, 79 (2009)

    Article  CAS  Google Scholar 

  18. O.U. Uche, D. Perez, A.F. Voter, J.C. Hamilton, Phys. Rev. Lett. 103, 046101 (2009)

    Article  CAS  Google Scholar 

  19. C. Le Bris, T. Lelièvre, M. Luskin, D. Perez, Monte Carlo Methods Appl. 18, 119 (2012)

    Google Scholar 

  20. C.-Y. Lu, D. Perez, A.F. Voter, J. Chem. Phys. 144, 244109 (2016)

    Article  Google Scholar 

  21. D. Perez, E.D. Cubuk, A. Waterland, E. Kaxiras, A.F. Voter, J. Chem. Theory Comput. 12, 18 (2016)

    Article  CAS  Google Scholar 

  22. B.P. Uberuaga, A.F. Voter, K.K. Sieber, D.S. Sholl, Phys. Rev. Lett. 91, 105901 (2003)

    Article  Google Scholar 

  23. B.P. Uberuaga, S.M. Valone, M.I. Baskes, A.F. Voter, AIP Conf. Proc. 673, 213 (2003)

    Article  CAS  Google Scholar 

  24. B.P. Ugeruaga, R.G. Hoagland, A.F. Voter, S.M. Valone, Phys. Rev. Lett. 99, 135501 (2007)

    Article  Google Scholar 

  25. B.P. Uberuaga, S.J. Stuart, A.F. Voter, J. Chem. Phys. 75, 014301 (2007)

    Google Scholar 

  26. Y. Mishin, A. Suzuki, B.P. Uberuaga, A.F. Voter, Phys. Rev. B 75, 224101 (2007)

    Article  Google Scholar 

  27. A. Martini, Y. Dong, D. Perez, A.F. Voter, Tribol. Lett. 36, 63 (2009)

    Article  CAS  Google Scholar 

  28. Y. Dong, D. Perez, A.F. Voter, A. Martini, Tribol. Lett. 42, 99 (2011)

    Article  Google Scholar 

  29. Y. Duan, J.W. Halley, L. Curtiss, P. Redfern, J. Chem. Phys. 122, 054702 (2005)

    Article  Google Scholar 

  30. L. Sandoval, D. Perez, B.P. Uberuaga, A.F. Voter, Phys. Rev. Lett. 114, 105502 (2015)

    Article  Google Scholar 

  31. D. Perez, L. Sandoval, B.P. Uberuaga, A.F. Voter, J. Appl. Phys. 119, 203301 (2016)

    Google Scholar 

  32. D. Perez, L. Sandoval, S. Blondel, B.D. Wirth, B.P. Uberuaga, A.F. Voter, Sci. Rep. 7, 2522 (2017)

    Article  Google Scholar 

  33. D.H. Warner, W.A. Curtin, S. Qu, Nat. Mater. 6, 877 (2007)

    Google Scholar 

  34. D. Perez, S.-N. Luo, A.F. Voter, T.C. German, Phys. Rev. Lett. 110, 206001 (2013)

    Article  Google Scholar 

  35. B. Zagrovic, E.J. Sorin, V.S. Pande, J. Mol. Biol. 313, 151 (2001)

    Article  CAS  Google Scholar 

  36. R. Perriot, B.P. Uberuaga, R.J. Zamora, D. Perez, A.F. Voter, Nat. Commun. 8, 618 (2017)

    Article  Google Scholar 

  37. J.P. Valleau, S.G. Whittington, in Modern Theoretical Chemistry, vol. 5, ed. by B.J. Berne (Plenum, New York, 1977), p. 137

    Google Scholar 

  38. B.J. Berne, G. Ciccotti, D.F. Coker (eds.), Classical and Quantum Dynamics in Condensed Phase Simulations (World Scientific, Singapore, 1998)

    Google Scholar 

  39. K.E. Becker, M.H. Mignogna, K.A. Fichthorn, Phys. Rev. Lett. 102, 046101 (2009)

    Article  Google Scholar 

  40. R.A. Miron, K.A. Fichthorn, Phys. Rev. B 72, 035415 (2005)

    Article  Google Scholar 

  41. W.K. Kim, M.L. Falk, Model. Simul. Mater. Sci. Eng. 18, 034003 (2010)

    Article  Google Scholar 

  42. W.K. Kim, M.L. Falk, Phys. Rev. B 84, 165422 (2011)

    Article  Google Scholar 

  43. S. Hara, J. Li, Phys. Rev. B 82, 184114 (2010)

    Article  Google Scholar 

  44. D. Hamelberg, J. Mongan, J.A. McCammon, J. Chem. Phys. 120, 11919 (2004)

    Article  CAS  Google Scholar 

  45. Y. Xin, U. Doshi, D. Hamelberg, J. Chem. Phys. 132, 224101 (2010)

    Article  Google Scholar 

  46. M.M. Steiner, P.A. Genilloud, J.W. Wilkins, Phys. Rev. B 57, 10236 (1998)

    Article  CAS  Google Scholar 

  47. R.A. Miron, K.A. Fichthorn, J. Chem. Phys. 119, 6210 (2003)

    Article  CAS  Google Scholar 

  48. R.A. Miron, K.A. Fichthorn, Phys. Rev. Lett. 93, 128301 (2004)

    Article  Google Scholar 

  49. T. Cheng, A. Jaramillo-Botero, W.A Goddard III, H. Sun, J. Am. Chem. Soc. 136, 9434 (2014)

    Google Scholar 

  50. C. Huang, D. Perez, A.F. Voter, J. Chem. Phys. 143, 074113 (2015)

    Article  Google Scholar 

  51. S.Y. Kim, D. Perez, A.F. Voter, J. Chem. Phys. 139, 144110 (2013)

    Article  Google Scholar 

  52. G.H. Vineyard, J. Phys. Chem. Solids 3, 121 (1957)

    Article  CAS  Google Scholar 

  53. F. Montalenti, A.F. Voter, J. Chem. Phys. 116, 4819 (2002)

    Article  CAS  Google Scholar 

  54. Y. Shim, J.G. Amar, B.P. Uberuaga, A.F. Voter, Phys. Rev. B 76, 205439 (2007)

    Article  Google Scholar 

  55. Y. Shim, V. Borovikov, B.P. Uberuaga, A.F. Voter, J.G. Amar, Phys. Rev. Lett. 101, 116101 (2008)

    Article  Google Scholar 

  56. R.J. Zamora, A.F. Voter, D. Perez, N. Santhi, S.M. Mniszewski, S. Thulasidasan, S.J. Eidenbenz, Simulation: Trans. Soc. Model. Simul. Int. 92, 1065 (2016)

    Google Scholar 

  57. B.P. Uberuaga, R. Smith, A.R. Cleave, F. Montalenti, G. Henkelman, R.W. Grimes, A.F. Voter, K.E. Sickafus, Phys. Rev. Lett. 92, 115505 (2004)

    Article  CAS  Google Scholar 

  58. R.J. Zamora, A.F. Voter, D. Perez, R. Perriot, B.P. Uberuaga, Phys. Chem. Chem. Phys. 18, 19647 (2016)

    Article  CAS  Google Scholar 

  59. B.P. Uberuaga, R. Smith, A.R. Cleave, G. Henkelman, R.W. Grimes, A.F. Voter, K.E. Sickafus, Phys. Rev. B 71, 104102 (2005)

    Article  Google Scholar 

  60. B.P. Uberuaga, D. Bacorisen, R. Smith, J.A. Ball, R.W. Grimes, A.F. Voter, K.E. Sickafus, Phys. Rev. B 75, 104116 (2007)

    Article  Google Scholar 

  61. B.P. Uberuaga, X.-M. Bai, J. Phys.: Condens. Matter 23, 435004 (2011)

    Google Scholar 

  62. Y.H. Li, B.P. Uberuaga, C. Jiang, S. Choudhury, J.A. Valdez, M.K. Patel, J. Won, Y.-Q. Wang, M. Tang, D.J. Safarik, D.D. Byler, K.J. McClellan, I.O. Usov, T. Hartmann, G. Baldinozzi, K.E. Sickafus, Phys. Rev. Lett. 108, 195504 (2012)

    Article  CAS  Google Scholar 

  63. B.P. Uberuaga, R. Perriot, Phys. Chem. Chem. Phys. 17, 24215 (2015)

    Article  CAS  Google Scholar 

  64. Y. Mishin, M.R. Sørensen, A.F. Voter, Philos. Mag. A 81, 2591 (2001)

    Article  CAS  Google Scholar 

  65. J.A. Sprague, F. Montalenti, B.P. Uberuaga, J.D. Kress, A.F. Voter, Phys. Rev. B 66, 205415 (2002)

    Article  Google Scholar 

  66. V. Georgieva, A.F. Voter, A. Bogaerts, Cryst. Growth Des. 11, 2553 (2011)

    Article  CAS  Google Scholar 

  67. D.J. Harris, M.Y. Lavrentiev, J.H. Harding, N.L. Allan, J.A. Purton, J. Phys. Condens. Matter 16, L187 (2004)

    Article  CAS  Google Scholar 

  68. M. Cogoni, A. Mattoni, B.P. Uberuaga, A.F. Voter, L. Colombo, Appl. Phys. Lett. 87, 191912 (2005)

    Article  Google Scholar 

  69. B.P. Uberuaga, S.J. Stuart, W. Windl, M. Masquelier, A.F. Voter, Comput. Theor. Chem. 987, 115 (2012)

    Article  CAS  Google Scholar 

  70. M. Hong, J.L. Wohlwend, R.K. Behera, S.R. Phillpot, S.B. Sinnott, B.P. Uberuaga, Surf. Sci. 617, 237 (2013)

    Article  CAS  Google Scholar 

  71. L. Sandoval, D. Perez, B.P. Uberuaga, A.F. Voter, Fusion Sci. Technol. 71, 1 (2017)

    Article  Google Scholar 

  72. D. Perez, T. Vogel, B.P. Uberuaga, Phys. Rev. B 90, 014102 (2014)

    Article  CAS  Google Scholar 

  73. B.P. Uberuaga, G. Pilania, Chem. Mater. 27, 5020 (2015)

    Article  CAS  Google Scholar 

  74. D.G. Tsalikis, N. Lempesis, G.C. Boulougouris, D.N. Theodorou, J. Phys. Chem. B 114, 7844–7853 (2010)

    Article  CAS  Google Scholar 

  75. S.J. Zinkle, L.E. Seitzman, W.G. Wolfer, Philos. Mag. A 55, 111 (1987)

    Article  CAS  Google Scholar 

  76. B.P. Uberuaga, S.M. Valone, J. Nucl. Mater. 375, 144 (2008)

    Article  CAS  Google Scholar 

  77. V. Rodrigues, J. Bettini, A.R. Rocha, L. Rego, D. Ugarte, Phys. Rev. B 65, 153402 (2002)

    Article  Google Scholar 

  78. F.W. Clinard, J. Nucl. Mater. 85–86, 393 (1979)

    Google Scholar 

  79. H. Matzke, V.V. Rondinella, T. Wiss, J. Nucl. Mater. 274, 47 (1999)

    Article  CAS  Google Scholar 

  80. K.E. Sickafus et al., Science 289, 748 (2000)

    Article  CAS  Google Scholar 

  81. B.P. Uberuaga, M.C. Tang, C. Jiang, J.A. Valdez, R. Smith, Y. Wang, K.E. Sickafus, Nat. Commun. 6, 8750 (2015)

    Article  CAS  Google Scholar 

  82. D.G. Tsalikis, N. Lempesis, G.C. Boulougouris, D.N. Theodorou, J. Chem. Theory Comput. 6, 1307 (2010)

    Article  CAS  Google Scholar 

Download references

Acknowledgements

Work at Los Alamos National Laboratory (LANL) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science, by the LANL Laboratory Directed Research and Development program, and by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences. LANL is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. DOE under Contract No. DE-AC52-06NA25396.

Author information

Authors and Affiliations

  1. Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    B. P. Uberuaga, D. Perez & A. F. Voter

Authors
  1. B. P. Uberuaga
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. D. Perez
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. A. F. Voter
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to A. F. Voter .

Editor information

Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

Rights and permissions

Reprints and permissions

Copyright information

© 2021 Springer Nature Switzerland AG

About this chapter

Check for updates. Verify currency and authenticity via CrossMark

Cite this chapter

Uberuaga, B.P., Perez, D., Voter, A.F. (2021). Accelerated Molecular Dynamics Methods for Long-Time Simulations in Materials. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_8

Download citation

Publish with us

Policies and ethics

Search

Navigation