Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 81, Issue 2, 2010, Pages

  Morales, Miguel A ^a   Pierleoni, Carlo ^b   Ceperley, D M ^a  

^a University of Illinois at Urbana Champaign   (United States)

^b UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL MODEL; DENSITY FUNCTIONALS; ELECTRON IONS; ELECTRONIC ENERGIES; EQUATION OF STATE; EXCHANGE-CORRELATION POTENTIAL; LARGE REGIONS; METALLIC HYDROGEN; MOLECULAR DISSOCIATION; MOLECULAR-DYNAMICS CALCULATION; MONTE CARLO SIMULATION; PSEUDOPOTENTIALS; QUANTUM MONTE CARLO METHODS; REPTATION; SIMULATION RESULT; THERMODYNAMIC AND STRUCTURAL PROPERTIES; THERMODYNAMIC INTEGRATION;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; PHASE DIAGRAMS; THERMODYNAMICS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

MONTE CARLO METHODS;

EID: 77249137820     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.81.021202     Document Type: Article

References (47)

1. T. Guillot, Annu. Rev. Earth Planet Sci. 33, 493 (2005). 10.1146/annurev.earth.32.101802.120325
2. G. Chabrier, D. Saumon, and C. Winisdoerffer, Astrophys. Space Sci. 307, 263 (2007). 10.1007/s10509-006-9285-7
3. D. J. Stevenson (private communication).
4. P. Loubeyre, F. Occelli, and R. LeToullec, Nature (London) 416, 613 (2002). 10.1038/416613a
5. D. G. Hicks, T. R. Boehly, P. M. Celliers, J. H. Eggert, S. J. Moon, D. D. Meyerhofer, and G. W. Collins, Phys. Rev. B 79, 014112 (2009). 10.1103/PhysRevB.79.014112
6. W. J. Nellis, Rep. Prog. Phys. 69, 1479 (2006). 10.1088/0034-4885/69/5/ R05
7. D. Saumon, G. Chabrier, and H. M. Van Horn, Astrophys. J., Suppl. Ser. 99, 713 (1995). 10.1086/192204
8. G. I. Kerley, Phys. Earth Planet. Inter. 6, 78 (1972). 10.1016/0031-9201(72)90036-2
9. R. Redmer, B. Holst, H. Juranek, N. Nettelmann, and V. Schwarz, J. Phys. A 39, 4479 (2006). 10.1088/0305-4470/39/17/S26
10. B. Militzer and D. M. Ceperley, Phys. Rev. Lett. 85, 1890 (2000). 10.1103/PhysRevLett.85.1890
11. T. J. Lenosky, S. R. Bickham, J. D. Kress, and L. A. Collins, Phys. Rev. B 61, 1 (2000) 10.1103/PhysRevB.61.1
12. L. A. Collins, Phys. Rev. B 63, 184110 (2001). 10.1103/PhysRevB.63.184110
13. M. P. Desjarlais, Phys. Rev. B 68, 064204 (2003). 10.1103/PhysRevB.68. 064204
14. S. Scandolo, Proc. Natl. Acad. Sci. U.S.A. 100, 3051 (2003). 10.1073/pnas.0038012100
15. S. A. Bonev, B. Militzer, and G. Galli, Phys. Rev. B 69, 014101 (2004). 10.1103/PhysRevB.69.014101
16. S. A. Bonev, E. Schwegler, T. Ogitsu, and G. Galli, Nature (London) 431, 669 (2004). 10.1038/nature02968
17. J. Vorberger, I. Tamblyn, B. Militzer, and S. A. Bonev, Phys. Rev. B 75, 024206 (2007). 10.1103/PhysRevB.75.024206
18. B. Holst, R. Redmer, and M. P. Desjarlais, Phys. Rev. B 77, 184201 (2008). 10.1103/PhysRevB.77.184201
19. B. Militzer, W. B. Hubbard, J. Vorberger, I. Tamblyn, and S. A. Bonev, Astrophys. J. Lett. 688, L45 (2008). 10.1086/594364
20. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007). 10.1103/PhysRevLett.98.110201
21. P. Lopez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 74, 066701 (2006). 10.1103/PhysRevE.74.066701
22. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 86, 472 (2001). 10.1103/PhysRevLett.86.472
23. D. M. Ceperley, M. Dewing, and C. Pierleoni, Lect. Notes Phys. 605, 473 (2002). 10.1007/3-540-45837-9-17
24. C. Pierleoni and D. M. Ceperley, Lect. Notes Phys. 703, 641 (2006). 10.1007/3-540-35273-2-18
25. C. Lin, F. H. Zong, and D. M. Ceperley, Phys. Rev. E 64, 016702 (2001). 10.1103/PhysRevE.64.016702
26. S. Chiesa, D. M. Ceperley, R. M. Martin, and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006). 10.1103/PhysRevLett.97.076404
27. N. D. Drummond, R. J. Needs, A. Sorouri, and W. M. C. Foulkes, Phys. Rev. B 78, 125106 (2008). 10.1103/PhysRevB.78.125106
28. C. Pierleoni, K. T. Delaney, M. A. Morales, D. M. Ceperley, and M. Holzmann, Comput. Phys. Commun. 179, 89 (2008). 10.1016/j.cpc.2008.01.041
29. N. D. Mermin, Phys. Rev. 137, A1441 (1965). 10.1103/PhysRev.137.A1441
30. C. Pierleoni, D. M. Ceperley, and M. Holzmann, Phys. Rev. Lett. 93, 146402 (2004). 10.1103/PhysRevLett.93.146402
31. We restrict the discussion to spin-unpolarized systems, i.e., systems with a vanishing projection of the total spin along any given direction, say S z = 0.
32. S. Baroni and S. Moroni, Phys. Rev. Lett. 82, 4745 (1999). 10.1103/PhysRevLett.82.4745
33. C. Pierleoni and D. M. Ceperley, ChemPhysChem 6, 1872 (2005). 10.1002/cphc.200400587
34. W. Kolos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964). 10.1063/1.1725796
35. D. M. Ceperley and M. Dewing, J. Chem. Phys. 110, 9812 (1999). 10.1063/1.478034
36. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
37. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
38. Even for a liquid, one has to specify the boundary conditions on the electronic wave function. Twist averaged BC means that one integrates over all possible boundary conditions on the phase of the wave function. For delocalized electrons, this results in much improved convergence to the large- N limit. If periodic boundary conditions are assumed, this corresponds to the Γ point of the Brillouin zone of the supercell.
39. Y. Kwon, D. M. Ceperley, and R. M. Martin, Phys. Rev. B 48, 12037 (1993). 10.1103/PhysRevB.48.12037
40. M. Holzmann, D. M. Ceperley, C. Pierleoni, and K. Esler, Phys. Rev. E 68, 046707 (2003). 10.1103/PhysRevE.68.046707
41. J. G. Kirkwood, J. Chem. Phys. 3, 300 (1935). 10.1063/1.1749657
42. D. Frenkel and B. Smit, Understanding Molecular Simulations: From Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002).
43. http://eslab.ucdavis.edu/software/qbox
44. D. R. Hamann, Phys. Rev. B 40, 2980 (1989). 10.1103/PhysRevB.40.2980
45. M. A. Morales, E. Schwegler, D. Ceperley, C. Pierleoni, S. Hamel, and K. Caspersen, Proc. Natl. Acad. Sci. U.S.A. 106, 1324 (2009). 10.1073/pnas. 0812581106
46. M. A. Morales, C. Pierleoni, E. Schwegler, and D. Ceperley (unpublished).
47. F. Lin, M. A. Morales, K. T. Delaney, C. Pierleoni, R. M. Martin, and D. M. Ceperley, Phys. Rev. Lett. 103, 256401 (2009). 10.1103/PhysRevLett.103.256401