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A Review of Wave Packet Molecular Dynamics

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Frontiers and Challenges in Warm Dense Matter

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 96))

Abstract

Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple approximations enabling computational feasibility. Wave packet molecular dynamics (WPMD) provides a simple framework for simulating time-dependent quantum plasmas. Here, this method is reviewed. The different variants of WPMD are shown and compared and their validity is discussed.

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References

  1. A.W. DeSilva, J.D. Katsouros, Phys. Rev. E 57, 5945 (1998)

    Article  Google Scholar 

  2. J.F. Benage, W.R. Shanahan, M.S. Murillo, Phys. Rev. Lett. 83, 2953 (1999)

    Article  Google Scholar 

  3. A.W. DeSilva, G.B. Vunni, Phys. Rev. E 83, 037402 (2011)

    Article  Google Scholar 

  4. R.C. Malone, R.L. McCrory, R.L. Morse, Phys. Rev. Lett. 34, 721 (1975)

    Article  Google Scholar 

  5. B.H. Ripin, P.G. Burkhalter, F.C. Young, J.M. McMahon, D.G. Colombant, S.E. Bodner, R.R. Whitlock, D.J. Nagel, D.J. Johnson, N.K. Winsor, C.M. Dozier, R.D. Bleach, J.A. Stamper, E.A. McLean, Phys. Rev. Lett. 34, 1313 (1975)

    Article  Google Scholar 

  6. W.C. Mead, R.A. Haas, W.L. Kruer, D.W. Phillion, H.N. Kornblum, J.D. Lindl, D.R. MacQuigg, V.C. Rupert, Phys. Rev. Lett. 37, 489 (1976)

    Article  Google Scholar 

  7. B. Yaakobi, T.C. Bristow, Phys. Rev. Lett. 38, 350 (1977)

    Article  Google Scholar 

  8. J.P. Anthes, M.A. Gusinow, M.K. Matzen, Phys. Rev. Lett. 41, 1300 (1978)

    Article  Google Scholar 

  9. R. Decoste, S.E. Bodner, B.H. Ripin, E.A. McLean, S.P. Obenschain, C.M. Armstrong, Phys. Rev. Lett. 42, 1673 (1979)

    Article  Google Scholar 

  10. A. Ng, D. Parfeniuk, P. Celliers, L. DaSilva, R.M. More, Y.T. Lee, Phys. Rev. Lett. 57, 1595 (1986)

    Article  Google Scholar 

  11. K. Widmann, T. Ao, M.E. Foord, D.F. Price, A.D. Ellis, P.T. Springer, A. Ng, Phys. Rev. Lett. 92, 125002 (2004)

    Article  Google Scholar 

  12. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, A. Ng, Phys. Rev. Lett. 96, 255003 (2006)

    Article  Google Scholar 

  13. Y. Ping, A. Correa, T. Ogitsu, E. Draeger, E. Schwegler, T. Ao, K. Widmann, D. Price, E. Lee, H. Tam, P. Springer, D. Hanson, I. Koslow, D. Prendergast, G. Collins, A. Ng, High Energy Density Phys. 6(2), 246 (2010)

    Article  Google Scholar 

  14. U. Zastrau, P. Audebert, V. Bernshtam, E. Brambrink, T. Kämpfer, E. Kroupp, R. Loetzsch, Y. Maron, Y. Ralchenko, H. Reinholz, G. Röpke, A. Sengebusch, E. Stambulchik, I. Uschmann, L. Weingarten, E. Förster, Phys. Rev. E 81, 026406 (2010)

    Article  Google Scholar 

  15. U. Zastrau, A. Sengebusch, P. Audebert, E. Brambrink, R. Faustlin, T. Kampfer, E. Kroupp, R. Loetzsch, Y. Maron, H. Reinholz, G. Rpke, E. Stambulchik, I. Uschmann, E. Frster, High Energy Density Phys. 7(2), 47 (2011)

    Article  Google Scholar 

  16. B. Rus, T. Mocek, M. Kozlov, J. Polan, P. Homer, M. Fajardo, M. Foord, H. Chung, S. Moon, R. Lee, High Energy Density Phys. 7(1), 11 (2011)

    Article  Google Scholar 

  17. N.A. Inogamov, V.V. Zhakhovsky, S.I. Ashitkov, V.A. Khokhlov, V.V. Shepelev, P.S. Komarov, A.V. Ovchinnikov, D.S. Sitnikov, Y.V. Petrov, M.B. Agranat, S.I. Anisimov, V.E. Fortov, Contrib. Plasma Phys. 51(4), 367 (2011)

    Article  Google Scholar 

  18. J. Li, J. Zhou, T. Ogitsu, Y. Ping, W.D. Ware, J. Cao, High Energy Density Phys. 8(3), 298 (2012)

    Article  Google Scholar 

  19. T. Ogitsu, Y. Ping, A. Correa, B. ick Cho, P. Heimann, E. Schwegler, J. Cao, G.W. Collins, High Energy Density Phys. 8(3), 303 (2012)

    Google Scholar 

  20. J. Nuckolls, L. Wood, A. Thiessen, G. Zimmerman, Nature 239(5368), 139 (1972)

    Article  Google Scholar 

  21. J.S. Clarke, H.N. Fisher, R.J. Mason, Phys. Rev. Lett. 30, 89 (1973)

    Article  Google Scholar 

  22. K.A. Flippo, E. d’Humieres, S.A. Gaillard, J. Rassuchine, D.C. Gautier, M. Schollmeier, F. Nurnberg, J.L. Kline, J. Adams, B. Albright, M. Bakeman, K. Harres, R.P. Johnson, G. Korgan, S. Letzring, S. Malekos, N. Renard-LeGalloudec, Y. Sentoku, T. Shimada, M. Roth, T.E. Cowan, J.C. Fernandez, B.M. Hegelich, Phys. Plasmas (1994-present) 15(5), 056709 (2008)

    Google Scholar 

  23. D.H.H. Hoffmann, A. Blazevic, N.A. Tahir, S. Udrea, D. Varaentsov, Y. Zhao, Int. J. Mod. Phys. E Nucl. Phys. 18(2), 381 (2009)

    Article  Google Scholar 

  24. A. Lvy, F. Dorchies, M. Harmand, C. Fourment, S. Hulin, O. Peyrusse, J.J. Santos, P. Antici, P. Audebert, J. Fuchs, L. Lancia, A. Mancic, M. Nakatsutsumi, S. Mazevet, V. Recoules, P. Renaudin, S. Fourmaux, Plasma Phys. Control. Fusion 51(12), 124021 (2009)

    Article  Google Scholar 

  25. F.M. Bieniosek, E. Henestroza, S. Lidia, P.A. Ni, Rev. Sci. Instrum. 81(10) (2010)

    Google Scholar 

  26. Y. Zhao, Z. Hu, R. Cheng, Y. Wang, H. Peng, A. Golubev, X. Zhang, X. Lu, D. Zhang, X. Zhou, X. Wang, G. Xu, J. Ren, Y. Li, Y. Lei, Y. Sun, J. Zhao, T. Wang, Y. Wang, G. Xiao, Laser Part. Beams 30, 679 (2012)

    Article  Google Scholar 

  27. M. Gauthier, S.N. Chen, A. Levy, P. Audebert, C. Blancard, T. Ceccotti, M. Cerchez, D. Doria, V. Floquet, E. Lamour, C. Peth, L. Romagnani, J.P. Rozet, M. Scheinder, R. Shepherd, T. Toncian, D. Vernhet, O. Willi, M. Borghesi, G. Faussurier, J. Fuchs, Phys. Rev. Lett. 110, 135003 (2013)

    Article  Google Scholar 

  28. M.D. Knudson, R.W. Lemke, D.B. Hayes, C.A. Hall, C. Deeney, J.R. Asay, J. Appl. Phys. 94(7), 4420 (2003)

    Article  Google Scholar 

  29. M.D. Knudson, D.L. Hanson, J.E. Bailey, C.A. Hall, J.R. Asay, C. Deeney, Phys. Rev. B 69, 144209 (2004)

    Article  Google Scholar 

  30. M.D. Knudson, M.P. Desjarlais, Phys. Rev. Lett. 103, 225501 (2009)

    Article  Google Scholar 

  31. S. Root, K.R. Cochrane, J.H. Carpenter, T.R. Mattsson, Phys. Rev. B 87, 224102 (2013)

    Article  Google Scholar 

  32. C. Bostedt, H.N. Chapman, J.T. Costello, J.R.C. Lopez-Urrutia, S. Dusterer, S.W. Epp, J. Feldhaus, A. Fohlisch, M. Meyer, T. Moller, R. Moshammer, M. Richter, K. Sokolowski-Tinten, A. Sorokin, K. Tiedtke, J. Ullrich, W. Wurth, Nucl. Instrum. Methods Phys. Res. Sect. A Accel. Spectrometers Detect. Assoc. Equip. 601(1–2), 108 (2009)

    Article  Google Scholar 

  33. M. Altarelli, Crystallogr. Rep. 55(7), 1145 (2010)

    Article  Google Scholar 

  34. M. Altarelli, Nucl. Instrum. Methods Phys. Res. Sect. B Beam Interact. Mater. At. 269(24), 2845 (2011)

    Article  Google Scholar 

  35. S.P. Hau-Riege, Phys. Rev. E 87, 053102 (2013)

    Article  Google Scholar 

  36. C.G.M. van Kessel, R. Sigel, Phys. Rev. Lett. 33, 1020 (1974)

    Article  Google Scholar 

  37. L.R. Veeser, J.C. Solem, Phys. Rev. Lett. 40, 1391 (1978)

    Article  Google Scholar 

  38. R.J. Trainor, J.W. Shaner, J.M. Auerbach, N.C. Holmes, Phys. Rev. Lett. 42, 1154 (1979)

    Article  Google Scholar 

  39. F. Cottet, J.P. Romain, R. Fabbro, B. Faral, Phys. Rev. Lett. 52, 1884 (1984)

    Article  Google Scholar 

  40. A. Ng, D. Parfeniuk, L. DaSilva, Phys. Rev. Lett. 54, 2604 (1985)

    Article  Google Scholar 

  41. N.L. Kugland, G. Gregori, S. Bandyopadhyay, C.M. Brenner, C.R.D. Brown, C. Constantin, S.H. Glenzer, F.Y. Khattak, A.L. Kritcher, C. Niemann, A. Otten, J. Pasley, A. Pelka, M. Roth, C. Spindloe, D. Riley, Phys. Rev. E 80, 066406 (2009)

    Article  Google Scholar 

  42. S. Pabst, Eur. Phys. J. Spec. Top. 221(1), 1 (2013)

    Article  Google Scholar 

  43. B. Ziaja, Z. Jurek, N. Medvedev, R. Thiele, S. Toleikis, High Energy Density Phys. 9(3), 462 (2013)

    Article  Google Scholar 

  44. D. Hoffmann, V. Fortov, M. Kuster, V. Mintsev, B. Sharkov, N. Tahir, S. Udrea, D. Varentsov, K. Weyrich, Astrophys. Space Sci. 322(1–4), 167 (2009)

    Article  Google Scholar 

  45. F.R. Graziani, V.S. Batista, L.X. Benedict, J.I. Castor, H. Chen, S.N. Chen, C.A. Fichtl, J.N. Glosli, P.E. Grabowski, A.T. Graf, S.P. Hau-Riege, A.U. Hazi, S.A. Khairallah, L. Krauss, A.B. Langdon, R.A. London, A. Markmann, M.S. Murillo, D.F. Richards, H.A. Scott, R. Shepherd, L.G. Stanton, F.H. Streitz, M.P. Surh, J.C. Weisheit, H.D. Whitley, High Energy Density Phys. 8(1), 105 (2012)

    Article  Google Scholar 

  46. L.X. Benedict, M.P. Surh, J.I. Castor, S.A. Khairallah, H.D. Whitley, D.F. Richards, J.N. Glosli, M.S. Murillo, C.R. Scullard, P.E. Grabowski, D. Michta, F.R. Graziani, Phys. Rev. E 86, 046406 (2012)

    Article  Google Scholar 

  47. G. Dixit, J.M. Slowik, R. Santra, Phys. Rev. Lett. 110, 137403 (2013)

    Article  Google Scholar 

  48. H. Wang, M. Thoss, J. Chem. Phys. 119(3), 1289 (2003)

    Article  Google Scholar 

  49. U. Manthe, J. Chem. Phys. 128(16), 164116 (2008)

    Article  Google Scholar 

  50. E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)

    Article  Google Scholar 

  51. R.G. Littlejohn, Phys. Rep. 138(4–5), 193 (1986)

    Article  MathSciNet  Google Scholar 

  52. M. Knaup, P.G. Reinhard, C. Toepffer, G. Zwicknagel, Comput. Phys. Commun. 147(1–2), 202 (2002). Proceedings of the Europhysics Conference on Computational Physics Computational Modeling and Simulation of Complex Systems

    Google Scholar 

  53. M. Knaup, P.G. Reinhard, C. Toepffer, G. Zwicknagel, J. Phys. A Math. Gen. 36(22), 6165 (2003)

    Article  MATH  Google Scholar 

  54. B. Jakob, P.G. Reinhard, C. Toepffer, G. Zwicknagel, Phys. Rev. E 76, 036406 (2007)

    Article  Google Scholar 

  55. J.T. Su, W.A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)

    Article  Google Scholar 

  56. B. Jakob, P.G. Reinhard, C. Toepffer, G. Zwicknagel, J. Phys. A Math. Theor. 42(21), 214055 (2009)

    Article  Google Scholar 

  57. J.T. Su, W.A. Goddard, J. Chem. Phys. 131(24), 244501 (2009)

    Article  Google Scholar 

  58. I.V. Morozov, I.A. Valuev, J. Phys. A Math. Theor. 42(21), 214044 (2009)

    Article  Google Scholar 

  59. K. Singer, W. Smith, Mol. Phys. 57(4), 761 (1986)

    Article  Google Scholar 

  60. G. Zwicknagel, T. Pschiwul, J. Phys. A Math. Gen. 39(17), 4359 (2006)

    Article  MATH  Google Scholar 

  61. D. Klakow, M. Knaup, H. Matuszok, P.G. Reinhard, C. Toepffer, Fusion Eng. Des. 32–33, 533 (1996). Proceedings of the Seventh International Symposium on Heavy Ion Inertial Fusion

    Google Scholar 

  62. G. Zwicknagel, C. Toepffer, P.G. Reinhard, Laser Part. Beams 13(02), 311 (1995)

    Article  Google Scholar 

  63. M. Knaup, P.G. Reinhard, C. Toepffer, Contrib. Plasma Phys. 41(2–3), 159 (2001)

    Article  Google Scholar 

  64. A. Jaramillo-Botero, J. Su, A. Qi, W.A. Goddard, J. Comput. Chem. 32(3), 497 (2011)

    Article  Google Scholar 

  65. P. Ehrenfest, Z. fur Phys. 45(7–8), 455 (1927)

    Article  MATH  Google Scholar 

  66. E.J. Heller, J. Chem. Phys. 62(4), 1544 (1975)

    Article  Google Scholar 

  67. A. McLachlan, Mol. Phys. 8(1), 39 (1964)

    Article  MathSciNet  Google Scholar 

  68. N. Corbin, K. Singer, Mol. Phys. 46(3), 671 (1982)

    Article  Google Scholar 

  69. P. Dirac, The Principles of Quantum Mechanics. Oxford Science Publications (Oxford University Press, New York 1981)

    Google Scholar 

  70. H. Feldmeier, J. Schnack, Rev. Mod. Phys. 72, 655 (2000)

    Article  Google Scholar 

  71. J. Broeckhove, L. Lathouwers, E. Kesteloot, P.V. Leuven, Chem. Phys. Lett. 149(5–6), 547 (1988)

    Article  Google Scholar 

  72. A.K. Kerman, S.E. Koonin, Ann. Phys. 100(1–2), 332 (1976)

    Article  MATH  MathSciNet  Google Scholar 

  73. A. Lenglet, G. Maynard, Nucl. Instrum. Methods Phys. Res. Sect. A Accel. Spectrometers Detect. Assoc. Equip. 577(1–2), 343 (2007)

    Article  Google Scholar 

  74. I.V. Morozov, I.A. Valuev, Contrib. Plasma Phys. 52(2), 140 (2012)

    Article  Google Scholar 

  75. P.E. Grabowski, A. Markmann, I.V. Morozov, I.A. Valuev, C.A. Fichtl, D.F. Richards, V.S. Batista, F.R. Graziani, M.S. Murillo, Phys. Rev. E 87, 063104 (2013)

    Article  Google Scholar 

  76. W. Ebeling, B. Militzer, Phys. Lett. A 226(5), 298 (1997)

    Article  Google Scholar 

  77. M. Murillo, E. Timmermans, Contrib. Plasma Phys. 43(5–6), 333 (2003)

    Article  Google Scholar 

  78. W. Ebeling, A. Filinov, M. Bonitz, V. Filinov, T. Pohl, J. Phys. A Math. Gen. 39(17), 4309 (2006)

    Article  MATH  MathSciNet  Google Scholar 

  79. M. Knaup, P.G. Reinhard, C. Toepffer, Contrib. Plasma Phys. 39(1–2), 57 (1999)

    Article  Google Scholar 

  80. M. Knaup, G. Zwicknagel, P.G. Reinhard, C. Toepffer, J. Phys. IV France 10, 307 (2000)

    Article  Google Scholar 

  81. M. Knaup, G. Zwicknagel, P.G. Reinhard, C. Toepffer, Nucl. Instrum. Methods Phys. Res. Sect. A Accel. Spectrometers Detect. Assoc. Equip. 464(1–3), 267 (2001)

    Article  Google Scholar 

  82. D. Klakow, C. Toepffer, P.G. Reinhard, J. Chem. Phys. 101(12), 10766 (1994)

    Article  Google Scholar 

  83. D. Klakow, C. Toepffer, P.G. Reinhard, Phys. Lett. A 192(1), 55 (1994)

    Article  Google Scholar 

  84. A. Lenglet, G. Maynard, Y.K. Kurilenkov, J. Phys. A Math. Gen. 39(17), 4671 (2006)

    Article  MATH  Google Scholar 

  85. B. Militzer, E.L. Pollock, Phys. Rev. E 61, 3470 (2000)

    Article  Google Scholar 

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Acknowledgements

The author would like to thank Michael S. Murillo for mentorship while he was learning about WPMD and writing this review, John Benage for helpful discussions and background information, Ronald Redmer for useful suggestions on improving the content of this review, and Frank Graziani, the organizing committee, and the staff of the Institute for Pure and Applied Mathematics for organizing the workshop: Computational Challenges in Warm Dense Matter.

This work was mostly written during the time the author was an employee of the Los Alamos National Security, LLC. (LANS), operator of the Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 with the U.S. Department of Energy and funded by the Laboratory Directed Research and Development Program at LLNL under project tracking code 09-SI-011.

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  1. University of California, Irvine, CA, USA

    Paul E. Grabowski

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  1. Paul E. Grabowski
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Correspondence to Paul E. Grabowski .

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Editors and Affiliations

  1. Lawrence Livermore National Laboratory, Livermore, California, USA

    Frank Graziani

  2. Sandia National Laboratories, Albuquerque, New Mexico, USA

    Michael P. Desjarlais

  3. Institute of Physics, University of Rostock, Rostock, Germany

    Ronald Redmer

  4. Department of Physics, University of Florida, Gainesville, Florida, USA

    Samuel B. Trickey

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Grabowski, P.E. (2014). A Review of Wave Packet Molecular Dynamics. In: Graziani, F., Desjarlais, M., Redmer, R., Trickey, S. (eds) Frontiers and Challenges in Warm Dense Matter. Lecture Notes in Computational Science and Engineering, vol 96. Springer, Cham. https://doi.org/10.1007/978-3-319-04912-0_10

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