Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code

High Energy Density Physics

Volumn 5, Issue 1-2, 2009, Pages 74-79

  Faussurier, Gérald ^a   Silvestrelli, Pier Luigi ^b,c   Blancard, Christophe ^a  

^a DIF   (France)

^b UNIVERSITY OF PADOVA   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

Density functional theory; Exchange correlation; Finite temperature; Quantum molecular dynamics; Warm dense matter

Indexed keywords

EID: 67349206486     PISSN: 15741818     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.hedp.2009.03.009     Document Type: Article

References (63)

1. Car R., and Parrinello M. Phys. Rev. Lett. 55 (1985) 2471
2. Payne M.C., Joannopoulos J.D., Allan D.C., Teter M.P., and Vanderbilt D.H. Phys. Rev. Lett. 56 (1986) 2656
3. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) R558
4. Alavi A., Kohanoff J., Parrinello M., and Frenkel D. Phys. Rev. Lett. 73 (1994) 2599
5. Ordejón P., Artacho E., and Soler J.M. Phys. Rev. B 53 (1996) R10441
6. Mattsson A.E., Schultz P.A., Desjarlais M.P., Mattsson T.R., and Leung K. Model. Simul. Mater. Sci. Eng. 13 (2005) R1
7. Silvestrelli P.L. Phys. Rev. B 60 (1999) 16382
8. Desjarlais M.P., Kress J.D., and Collins L.A. Phys. Rev. E 66 (2002) 025401(R)
9. Recoules V., Clérouin J., Renaudin P., Noiret P., and Zérah G. J. Phys. A 36 (2003) 6033
10. Mazevet S., Desjarlais M.P., Collins L.A., Kress J.D., and Magee N.H. Phys. Rev. E 71 (2005) 016409
11. Clérouin J., Renaudin P., Laudernet Y., Noiret P., and Desjarlais M.P. Phys. Rev. B 71 (2005) 064203
12. Renaudin P., Recoules V., Noiret P., and Clérouin J. Phys. Rev. E 73 (2006) 056403
13. Faussurier G., Blancard C., Renaudin P., and Silvestrelli P.L. Phys. Rev. B 73 (2006) 075106
14. Mattsson T.R., and Desjarlais M.P. Phys. Rev. Lett. 97 (2006) 017801
15. Clérouin J., Recoules V., Mazevet S., Noiret P., and Renaudin P. Phys. Rev. B 76 (2007) 064204
16. Kietzmann A., Holst B., Redmer R., Desjarlais M.P., and Mattsson T.R. Phys. Rev. Lett. 98 (2007) 190602
17. Mazevet S., Lambert F., Bottin F., Zérah G., and Clérouin J. Phys. Rev. E 75 (2007) 056404
18. Clérouin J., Renaudin P., and Noiret P. Phys. Rev. E 77 (2008) 026409
19. Faussurier G., Blancard C., and Silvestrelli P.L. Phys. Rev. B 77 (2008) 155126
20. Holst B., Redmer R., and Desjarlais M.P. Phys. Rev. B 77 (2008) 184201
21. Horner D.A., Kress J.D., and Collins L.A. Phys. Rev. B 77 (2008) 064102
22. Lee R.W., Baldis H.A., Cauble R.C., Landen O.L., Wark J.S., Ng A., Rose S.J., Lewis C., Riley D., Gauthier J.-C., and Audebert P. Laser Part. Beams 20 (2002) 527
23. Gupta U., and Rajagopal A.K. Phys. Rev. A 22 (1980) 2792
24. Perrot F., and Dharma-wardana M.W.C. Phys. Rev. A 30 (1984) 2619
25. Iyetomi H., and Ichimaru S. Phys. Rev. A 34 (1986) 433
26. Perrot F., and Dharma-wardana M.W.C. Phys. Rev. B 62 (2000) 16536
27. Perrot F., and Dharma-wardana M.W.C. Phys. Rev. B 67 (2003) 079901(E)
28. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
29. Surh M.P., Barbee III T.W., and Yang L.H. Phys. Rev. Lett. 86 (2001) 5958
30. Renaudin P., Blancard C., Faussurier G., and Noiret P. Phys. Rev. Lett. 88 (2002) 215001
31. Sterne P.A., Hansen S.B., Wilson B.G., and Isaacs W.A. High Energy Density Phys. 3 (2007) 278
32. Liberman D.A. Phys. Rev. B 20 (1979) 4981
33. Blancard C., and Faussurier G. Phys. Rev. E 69 (2004) 016409
34. Marx D., and Hutter J. Modern Methods and Algorithms in Quantum Chemistry. Forschungzentrum Juelich, NIC Series vol. 1 (2000) p. 301
35. The CPMD consortium at MPI für Festkörperforschung and IBM Research Laboratory, see also: http://www.cpmd.org.
36. Mermin N.D. Phys. Rev. 137 (1965) A1441
37. Feynman R.P. Statistical Mechanics (1972), Addison-Wesley, New York
38. Kohanoff J. Electronic Structure Calculations for Solids and Molecules - Theory and Computational Methods (2006), Cambridge University Press, Cambridge
39. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
40. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
41. Kohn W., and Vashishta P. In: Lundqvist S., and March N.H. (Eds). Theory of the Inhomogeneous Electron Gas (1983), Plenum, New York 79
42. Carnahan N.F., and Starling K.E. J. Chem. Phys. 51 (1969) 635
43. Hansen J.-P., and McDonald I.R. Theory of Simple Liquids. second ed. (1986), Academic Press, London
44. Ashcroft N.W., and Lekner J. Phys. Rev. 145 (1966) 83
45. Ashcroft N.W., and Stroud D. Solid State Phys. 33 (1978) 1
46. Faussurier G., and Murillo M.S. Phys. Rev. E 67 (2003) 046404
47. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
48. Blöchl P.E., and Parrinello M. Phys. Rev. B 45 (1992) 9413
49. Korobenko V.N., Rakhel A.D., Savvatimski A.I., and Fortov V.E. Phys. Rev. B 71 (2005) 014208
50. Korobenko V.N., and Rakhel A.D. Phys. Rev. B 75 (2007) 064208
51. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
52. Perrot F., and Dharma-wardana M.W.C. Phys. Rev. A 36 (1987) 238
53. Rozsnyai B.F. Phys. Rev. A 5 (1972) 1137
54. Crowley B.J.B. Phys. Rev. A 41 (1990) 2179
55. Perrot F., and Dharma-wardana M.W.C. Phys. Rev. E 52 (1995) 5352
56. Rogers F.J., and Young D.A. Phys. Rev. E 56 (1997) 5876
57. Yuan J. Phys. Rev. E 66 (2002) 047401
58. Nikiforov A.F., Novikov V.G., and Uvarov V.B. Quantum-Statistical Models of Hot Dense Matter: Methods for Computation Opacity and Equation of State (2005), Birkhäuser Verlag, Basel
59. Barshalom A., and Oreg J. High Energy Density Phys. 3 (2007) 12
60. Pain J.C. Phys. Lett. A 362 (2007) 120
61. Blenski T., and Cichocki B. Phys. Rev. E 75 (2007) 056402
62. Committee on High Energy Density Plasma Physics, Plasma Science Committee, Board on Physics and Astronomy, Division on Engineering and Physical Sciences, and National Research Council of the National Academies. Frontiers in High Energy Density Physics: The X-Games of Contemporary Science (2003), National Academy Press, Washington
63. Ritchie B. Phys. Rev. B 75 (2007) 052101