Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project

High Energy Density Physics

Volumn 8, Issue 1, 2012, Pages 105-131

  Graziani, Frank R ^a   Batista, Victor S ^c   Benedict, Lorin X ^a   Castor, John I ^a   Chen, Hui ^a   Chen, Sophia N ^a   Fichtl, Chris A ^b   Glosli, James N ^a   Grabowski, Paul E ^b   Graf, Alexander T ^a   Hau Riege, Stefan P ^a   Hazi, Andrew U ^a   Khairallah, Saad A ^a   Krauss, Liam ^a   Langdon, A Bruce ^a   London, Richard A ^a   Markmann, Andreas ^c   Murillo, Michael S ^b   Richards, David F ^a   Scott, Howard A ^a   Shepherd, Ronnie ^a   Stanton, Liam G ^a   Streitz, Fred H ^a   Surh, Michael P ^a   Weisheit, Jon C ^d   Whitley, Heather D ^a   more..

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c YALE UNIVERSITY   (United States)

^d UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

Inertial confinement fusion; Kinetic theory; Molecular dynamics methods

Indexed keywords

EID: 84255178780     PISSN: 15741818     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.hedp.2011.06.010     Document Type: Article

References (128)

1. Azteni S., Meyer-ter-Vehn J. The Physics of Inertial Fusion 2004, Clarendon Press, Oxford. second ed.
2. Birdsall C.K., Langdon A.B. Plasma Physics via Computer Simulation 1991, Adam Hilger, New York.
3. Hockney R.W., Eastwood J.W. Computer Simulation Using Particles 1981, McGraw Hill Company, New York.
4. Sanbonmatsu K., Thode L., Vu H., Murillo M. Comparison of molecular dynamics and particle-in-cell simulations for strongly coupled plasmas. Journal de Physique IV (Proceedings) 2000, 10:259-262. EDP Sciences, Les Ulis.
5. Spitzer L. Physics of Fully Ionized Gases 1962, Interscience, New York. second ed.
6. Jones C.S., Murillo M.S. Analysis of semi-classical potentials for molecular dynamics and monte carlo simulations of warm dense matter. High Energy Density Physics 2007, 3(3-4):379-394.
7. Alder B.J., Wainwright T.E. Studies in molecular dynamics. i. general method. The Journal of Chemical Physics 1959, 31(2):459-466.
8. Swope W.C., Andersen H.C., Berens P.H., Wilson K.R. A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: application to small water clusters. The Journal of Chemical Physics 1982, 76(1):637-649.
9. Channell P.J., Scovel C. Symplectic integration of hamiltonian systems. Nonlinearity 1990, 3(2):231.
10. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1989, Clarendon Press, New York, NY, USA.
11. Andersen H.C. Molecular dynamics simulations at constant pressure and/or temperature. The Journal of Chemical Physics 1980, 72(4):2384-2393.
12. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., Haak J.R. Molecular dynamics with coupling to an external bath. The Journal of Chemical Physics 1984, 81(8):3684-3690.
13. Hoover W.G. Canonical dynamics: equilibrium phase-space distributions. Physical Review A 1985, 31(3):1695-1697.
14. Brünger A., Brooks C.L., Karplus M. Stochastic boundary conditions for molecular dynamics simulations of st2 water. Chemical Physics Letters 1984, 105(5):495-500.
15. Jones J.E. On the determination of molecular fields. II. From the equation of state of a gas. Proceedings of the Royal Society of London. Series A 1924, 106(738):463-477.
16. Moriarty J.A., Belak J.F., Rudd R.E., Söderlind P., Streitz F.H., Yang L.H. Quantum-based atomistic simulation of materials properties in transition metals. Journal of Physics: Condensed Matter 2002, 14(11):2825.
17. Brenner D.W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Physical Review B 1990, 42(15):9458-9471. http://dx.doi.org/10.1103/PhysRevB.42.9458, 10.1103/PhysRevB.42.9458.
18. Tersoff J. New empirical approach for the structure and energy of covalent systems. Physical Review B 1988, 37(12):6991-7000.
19. Finnis M.W., Sinclair J.E. A simple empirical n-body potential for transition metals. Philosophical Magazine A 1984, 50(1):45-55.
20. Hansen J., McDonald I. Microscopic simulation of a strongly coupled hydrogen plasma. Physical Review A (General Physics) 1981, 23:2041-2059.
21. Hansen J.-P., McDonald I.R. Theory of Simple Liquids 2006, Academic Press, Amsterdam. third ed.
22. Hansen J., Torrie G., Vieillefosse P. Statistical mechanics of dense ionized matter. VII. Equation of state and phase separation of ionic mixtures in a uniform background. Physical Review A (General Physics) 1977, 16:2153-2168.
23. Bernu B., Hansen J.-P. Thermal-conductivity of a strongly coupled hydrogen plasma. Physical Review Letters 1982, 48:1375-1378.
24. Hansen J.-P., McDonald I.R. Thermal relaxation in a strongly coupled 2-temperature plasma. Physics Letters A 1983, 97:42-44.
25. Sagui C., Darden T. Molecular dynamics simulations of biomolecules. Annual Review of Biophysics & Biomolecular Structure 1999, 28:155-179.
26. Sagui C., Darden T. Multigrid methods for classical molecular dynamics simulations of biomolecules. Journal of Chemical Physics 2001, 114:6578-6591.
27. Shan Y., Klepeis J.L., Eastwood M.P., Dror R.O., Shaw D.E. Gaussian split Ewald: a fast Ewald mesh method for molecular simulation. Journal of Chemical Physics 2005, 122(5).
28. Pollock E.L., Glosli J. Comments on P3M, FMM, and the Ewald method for large periodic coulombic systems. Computer Physics Communications 1996, 95:93-110.
29. Richards D.F., Glosli J.N., Chan B., Dorr M.R., Draeger E.W., Fattebert J.-L., Krauss W.D., Spelce T., Streitz F.H., Surh M.P., Gunnels J.A. Beyond homogeneous decomposition: scaling long-range forces on massively parallel systems. Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09 2009, 60:1-60:12. ACM, New York, NY, USA.
30. Lammps benchmarks, http://lammps.sandia.gov/bench.html.
31. Feynman R.P. Statistical Mechanics 1972, Benjamin/Cummings Publishing Company, Inc., Reading, MA.
32. Ceperley D.M. Path integrals in the theory of condensed helium. Review of Modern Physics 1995, 67(2):279-355.
33. Trotter H.F. On the product of semi-groups of operators. Proceedings of the American Mathematical Society 1959, 10:545-551.
34. Pollock E.L. Properties and computation of the coulomb pair density matrix. Computer Physics Communications 1988, 52(1):49-60.
35. Storer R. Path-integral calculation of the quantum-statistical density matrix for attractive Coulomb forces. Journal of Mathematical Physics 1968, 9:964-970.
36. Klemm A., Storer R. The structure of quantum fluids: helium and neon. Australian Journal of Physics 1973, 26:43-59.
37. Kelbg G. Theorie des quanten-plasmas. Annalen der Physik 1963, 12:219-224.
38. Filinov A., Bonitz M., Ebeling W. Improved Kelbg potential for correlated Coulomb systems. Journal of Physics A (Mathematical and General) 2003, 36:5957-5962. IOP Publishing, UK, International Conference on Strongly Coupled Coulomb Systems (SCCS), 2-6 September 2002, Santa Fe, NM, USA.
39. Uhlenbeck G.E., Gropper L. The equation of state of a non-ideal Einstein-Bose or Fermi-Dirac gas. Physical Review 1932, 41(1):79-90.
40. Lado F. Effective potential description of the quantum ideal gases. Journal of Chemical Physics 1967, 47:5369.
41. Deutsch C., Gombert M.M., Minoo H. Classical modelization of symmetry effects in the dense high-temperature electron gas. Physics Letters A 1978, 66:381-382.
42. Deutsch C., Gombert M.M., Minoo H. Classical modelization of symmetry effects in the dense high-temperature electron gas: errata. Physics Letters A 1979, 72. 481-481.
43. Dunn T., Broyles A.A. Method for determining the thermodynamic properties of the quantum electron gas. Physical Review 1967, 157:156-166.
44. Dharma-wardana M.W.C., Perrot F. Simple classical mapping of the spin-polarized quantum electron gas: distribution functions and local-field corrections. Physical Review Letters 2000, 84:959-962.
45. Mullin W.J., Blaylock G. Quantum statistics: is there an effective fermion repulsion or boson attraction?. American Journal of Physics 2003, 71:1223-1231.
46. Glosli J., Graziani F., More R., Murillo M., Streitz F., Surh M. Molecular dynamic simulations with radiation. Journal of Physics A: Mathematical and Theoretical 2009, 42(214030):11.
47. More R., Graziani F., Glosli J., Surh M. Radiation in particle simulations. High Energy Density Physics 2010, 6:29-38.
48. More R., Goto M., Graziani F., Ni P., Yoneda H. Emission of visible light by hot dense metals. Plasma and Fusion Research 2010, 5:S2007.
49. Byron S., Stabler R., Bortz P. Electron-ion recombination by collisional and radiative processes. Physical Review Letters 1962, 8:376-379.
50. Kim Y.-K., Rudd M. Binary-encounter-dipole model for electron-impact ionization. Physical Review A (Atomic, Molecular, and Optical Physics) 1994, 50:3954-3967.
51. Yeh J., Lindau I. Atomic subshell photoionization cross sections and asymmetry parameters: 1 < or = /b Z/ < or = 103. Atomic Data and Nuclear Data Tables 1985, 32:1-155.
52. McGuire E. K -shell Auger transition rates and fluorescence yields for elements Be-Ar. Physical Review 1969, 185:1-6.
53. Scott H. Cretin-a radiative transfer capability for laboratory plasmas. Journal of Quantitative Spectroscopy and Radiative Transfer 2001, 71:689-701.
54. McQuarrie D.A. Statistical Mechanics 2000, University Science Books, Mill Valley, CA. second ed.
55. Boon J.P., Yip S. Molecular Hydrodynamics 1980, Dover Publications, Inc., New York. second ed.
56. Brown L.S., Preston D.L., Singleton R.L. Charged particle motion in a highly ionized plasma. Physics Reports 2005, 410:237.
57. Daligault J., Dimonte G. Correlation effects on the temperature-relaxation rates in dense plasmas. Physical Review E 2009, 79:056403.
58. Jeon B., et al. Energy relaxation rates in dense hydrogen plasmas. Physical Review E 2008, 78:036403.
59. Glosli J.N., et al. Molecular dynamics simulations of temperature equilibration in dense hydrogen. Physical Review E 2008, 78:025401(R).
60. 6 plasma. Physical Review Letters 2009, 102:205004.
61. L.X. Benedict, et al., Molecular dynamics simulations and generalized Lenard-Balescu calculations of electron-ion temperature equilibration in plasmas, in preparation.
62. Gericke D.O., Murillo M.S., Schlanges M. Dense plasma temperature equilibration in the binary collision approximation. Physical Review E 2005, 65:036418.
63. Gericke D.O. Kinetic approach to temperature relaxation in dense plasmas. Journal of Physics Conference Series 2005, 11:111.
64. Vorberger J., Gericke D.O., Bornath Th., Schlanges M. Energy relaxation in dense, strongly coupled two-temperature plasmas. Physical Review E 2010, 81:046404.
65. Zwicknagel G., Toeppfer C., Reinhard P.-G. Stopping of heavy ions in plasmas at strong coupling. Physics Reports 1999, 309:117-208.
66. Peter T., ter Vehn J.M. Energy loss of heavy ions in dense plasma. i. linear and nonlinear vlasov theory for the stopping power. Physical Review A 1991, 43:1998-2014.
67. Gericke D.O., Schlanges M. Beam-plasma coupling effects on the stopping power of dense plasmas. Physical Review E 1999, 60:904-910.
68. Ziegler J.F., Biersack J.P., Ziegler M.D. SRIM the Stopping and Range of Ions in Matter 2008, SRIM Co.
69. Glenzer S.H., Landen O.L., Neumayer P., Lee R.W., Widmann K., Pollaine S.W., Wallace R.J., Gregori G., Höll A., Bornath T., Thiele R., Schwarz V., Kraeft W.-D., Redmer R. Observations of plasmons in warm dense matter. Physical Review Letters 2007, 98:065002.
70. Thiele R., Bornath T., Fortmann C., Höll A., Redmer R., Reinholz H., Röpke G., Wierling A., Glenzer S.H., Gregori G. Plasmon resonance in warm dense matter. Physical Review E 2008, 78:026411.
71. Döppner T., Landen O., Lee H., Neumayer P., Regan S., Glenzer S. Temperature measurement through detailed balance in x-ray thomson scattering. High Energy Density Physics 2009, 5:182-186.
72. Ping Y., Correa A., Ogitsu T., Draeger E., Schwegler E., Ao T., Widmann K., Price D., Lee E., Tamb H., Springer P., Hanson D., Koslow I., Prendergast D., Collins G., Ng A. Warm dense matter created by isochoric laser heating. High Energy Density Physics 2010, 6:246.
73. Patel P.K., Mackinnon A.J., Key M.H., et al. Isochoric heating of solid-density matter with an ultrafast proton beam. Physical Review Letters 2003, 91:125004.
74. Dyer G.M., Bernstein A.C., Cho B.I., et al. Equation-of-state measurement of dense plasmas heated with fast protons. Physical Review Letters 2008, 101:015002.
75. A more complete description of the experiment is given in R. Shepherd, et al, Ionization balance and proton stopping power in high-density plasmas, in preparation.
76. Borghesi M., Fuchs J., Bulanov S.V., et al. Fast ion generation by high-intensity laser irradiation of solid targets and applications. Fusion Science and Technology 2006, 49:412-439.
77. Geindre J.P., Audebert P., Rebibo S., Gauthier J.C. Single-shot spectral interferometry with chirped pulses. Optics Letters 2001, 26:1612-1614.
78. Antici P., Fuchs J., Borghesi M., et al. Hot and cold electron dynamics following high-intensity laser matter interaction. Physical Review Letters 2008, 105004.
79. Chen H., Hazi A., van Maren R., et al. An imaging proton spectrometer for short-pulse laser plasma experiments. Review of Scientific instruments 2010, 81:10D314.
80. Tiedtke K., Azima A., von Bargen N., Bittner L., Bonfigt S., Duesterer S., Faatz B., Fruehling U., Gensch M., Gerth C., Guerassimova N., Hahn U., Hans T., Hesse M., Honkavaar K., Jastrow U., Juranic P., Kapitzki S., Keitel B., Kracht T., Kuhlmann M., Li W., Martins M., Nunez T., Ploenjes E., Redlin H., Saldin E.L., Schneidmiller E., Schneider J., Schreiber S., Stojanovic N., Tavella F., Toleikis S., Treusch R., Weigelt H., Wellhoefer M., Wabnitz H., Yurkov M., Feldhaus J. The soft x-ray free-electron laser flash at desy: beamlines, diagnostics and end-stations. New Journal of Physics 2009, 11:023029.
81. Emma P., Akre R., Arthur J., Bionta R., Bostedt C., Bozek J., Brachmann A., Bucksbaum P., Coffee R., Decker F.-J., Ding Y., Dowell D., Edstrom S., Fisher A., Frisch J., Gilevich S., Hastings J., Hays G., Hering P., Huang Z., Iverson R., Loos H., Messerschmidt M., Miahnahri A., Moeller S., Nuhn H.-D., Pile G., Ratner D., Rzepiela J., Schultz D., Smith T., Stefan P., Tompkins H., Turner J., Welch J., White W., Wu J., Yocky G., Galayda J. First lasing and operation of an Å ngstrom-wavelength free-electron laser. Nature Photonics 2010, 4:641-647.
82. Glosli J.N., Graziani F.R., More R.M., Murillo M.S., Streitz F.H., Surh M.P., Benedict L.X., Hau-Riege S., Langdon A.B., London R.A. Molecular dynamics simulation of temperature equilibration in dense hydrogen. Physical Review E 2008, 78(2):025401.
83. Surh M., Barbee I., Yang T.W.,L. First principles molecular dynamics of dense plasmas. Physical Review Letters 2001, 86:5958-5961.
84. Hohenberg P., Kohn W. Inhomogeneous electron gas. Physical Review 1964, 136:B864-B871.
85. Mermin N. Thermal properties of the inhomogeneous electron gas. Physical Review 1965, 137:A1441-A1443.
86. Feynman R., Metropolis N., Teller E. Equations of state of elements based on the generalized Fermi-Thomas theory. Physical Review 1949, 75:1561-1573.
87. Lambert F., Clerouin J., Zérah G. Very-high-temperature molecular dynamics. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 2006, 73(16403):1-5.
88. Clerouin J., Pollock E., Zerah G. Thomas-Fermi molecular dynamics. Physical Review A (Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics) 1992, 46:5130-5137.
89. Perrot F. Gradient correction to the statistical electronic free energy at nonzero temperatures: application to equation-of-state calculations. Physical Review A (General Physics) 1979, 20:586-594.
90. Perrot F. Hydrogen-hydrogen interaction in an electron gas. Journal of Physics: Condensed Matter 1994, 6:431-446.
91. Feldmeier H., Schnack J. Molecular dynamics for fermions. Review of Modern Physics 2000, 72(3):655-688.
92. Kerman A.K., Koonin S.E. Hamiltonian formulation of time-dependent variational principles for the many-body system. Annals of Physics 1976, 100:332-358.
93. Kramer P. A review of the time-dependent variational principle. Journal of Physics Conference Series 2008, 99:1-8.
94. Broeckhove J., Lathouwers L., Kesteloot E., Van Leuven P. On the equivalence of time-dependent variational principles. Chemical Physics Letters 1988, 149(5-6):547-550.
95. Heller E. Time-dependent approach to semiclassical dynamics. Journal of Chemical Physics 1975, 62:1544-1555.
96. Klakow D., Toepffer C., Reinhard P.-G. Semiclassical molecular-dynamics for strongly coupled coulomb-systems. Journal of Chemical Physics 1994, 101(12):10766-10774.
97. Klakow D., Toepffer C., Reinhard P.-G. Hydrogen under extreme conditions. Physics Letters A 1994, 192:55-59.
98. Littlejohn R.G. The semiclassical evolution of wave-packets. Physics Reports 1986, 138(4-5):193-291.
99. Griebel M., Knapek S., Zumbusch G. Numerical Simulation in Molecular Dynamics 2007, Springer-Verlag.
100. Car R., Parrinello M. Unified approach for molecular dynamics and density-functional theory. Physical Review Letters 1985, 55(22):2471-2474.
101. Klimontovich Y.L. Statistical Physics 1982, Harwood Academic Publishers.
102. Carruthers P., Zachariasen F. Quantum collision theory with phase-space distributions. Reviews of Modern Physics 1983, 55:245-285.
103. Bonitz M. Quantum Kinetic Theory 1998, B.G. Teubner.
104. Guernsey R.L. Kinetic theory of quantum plasmas. Physical Review 1962, 127:1446-1452.
105. Chappell W.R., Brittin W.E. Quantum kinetic equations for a multi-component system of charged particles and photons. Physical Review 1966, 146:75.
106. Ron A. Kinetic equations for electrons and phonons. Journal of Mathematical Physics 1963, 4:1182.
107. Filbet F., Sonnendrucker E. Comparison of Eulerian vlasov solvers. Computer Physics Communications 2003, 150(3):247-266.
108. Reinhard P., Suraud E. On dissipative features of the Vlasov equation.1. Relaxation in Vlasov dynamics. Annals of Physics 1995, 239(2):193-215.
109. Illner R., Rein G. Time decay of the solutions of the Vlasov-Poisson system in the plasma physical case. Mathematical Methods in the Applied Sciences 1996, 19(17):1409-1413.
110. Struchtrup H. Macroscopic Transport Equations for Rarefied Gas Flows: Approximation Methods for Kinetic Theory 2005, Springer-Verlag, Berlin Heidelberg.
111. Feit M.D., Fleck J.J.A. Wave packet dynamics and chaos in the Hènon-Heiles system. Journal of Chemical Physics 1983, 78:301.
112. Feit M.D., Fleck J.J.A. Solution of the Schrödinger equation by a spectral method II: vibrational energy levels of triatomic molecules. Journal of Chemical Physics 1984, 80:2578.
113. Bandrauk A.D., Shen H. Exponential split operator methods for solving coupled time-dependent Schrödinger equations. Journal of Chemical Physics 1993, 99:1185.
114. Balakrishnan N., Kalyanaraman C., Sathyamurthy N. Time-dependent quantum mechanical approach to reactive scattering and related processes. Physics Reports 1997, 280:80.
115. Leforestier C., Bisseling R.H., Cerjan C., Feit M.D., Friesner R., Guldberg A., Hammerich A., Jolicard G., Karrlein W., Meyer H.-D., Nipkin N., Roncero O., Kosloff R. A comparison of different propagation schemes for the time dependent Schrödinger equation. Journal of Computational Physics 1991, 94:59.
116. Wigner E. On the quantum correction for thermodynamics equilibrium. Physical Review 1932, 40. 949-759.
117. Box G., Muller M.E. A note on the generation of random normal deviates. The Annals of Mathematical Statistics 1958, 29:610-611.
118. Wong C.-Y. Dynamics of nuclear fluid. VII. Time-dependent Hartree-Fock approximation from a classical point of view. Physical Review C 1982, 25:1460-1475.
119. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1987, Oxford Science Publications, Oxford.
120. Kustaanheimo P., Stiefel E. Perturbation theory of kepler motion based on spinor regularization. Journal für die reine und angewandte Mathematik 1965, 218:204-219.
121. Vivarelli M.D. The KS-transformation in hypercomplex form and the quantization of the negative-energy orbit manifold of the Kepler problem. Celestial Mechanics and Dynamical Astronomy 1985, 36:349-364.
122. Neutsch W. Quaternionic Regularisation of Perturbed Kepler Motion 2007, Max-Planck-Inst. math., Bonn.
123. Aarseth S.J. Direct methods for N-body simulations. Multiple Time Scales 1985, 377-418. Academic Press. J. Brackbill, B. Cohen (Eds.).
124. Aarseth S.J. Gravitational N-Body Simulations, Cambridge Monographs on Mathematical Physics 2003, Cambridge University Press, The Edinburgh Building, Cambridge CB2 2RU, UK.
125. Heggie D., Hut P. The Gravitational Million-Body Problem 2003, Cambridge University Press, The Edinburgh Building, Cambridge CB2 2RU, UK.
126. Condurache D., Martinusi V. A complete closed form vectorial solution to the Kepler problem. Meccanica 2007, 42:465-476.
127. A. Markmann, F. Graziani, V. Batista, Kepler Predictor-corrector algorithm: scattering dynamics with one-over-r singular potentials, Journal of Chemical Theory and Computation http://10.1021/ct200452h.
128. Wong C.-Y. Explicit solution of the time evolution of the Wigner function. Journal of Optics B: Quantum and Semiclassical Optics 2003, 5:S420-S428.