Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions

Chemical Physics Letters

Volumn 622, Issue , 2015, Pages 128-136

  Goldman, Nir ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; EIGENVALUES AND EIGENFUNCTIONS; EQUATIONS OF STATE;

DENSITY FUNCTIONAL TIGHT BINDINGS; EQUATION OF STATE; MANY-BODY EFFECT; METALLIC STATE; QUANTUM MODELS; REPULSIVE ENERGY; SEMI-EMPIRICAL; THERMODYNAMIC CONDITIONS;

HAMILTONIANS;

EID: 84922937250     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2014.11.037     Document Type: Article

References (78)

1. W.B. Hubbard Science 214 1981 145
2. L. Segretain, G. Chabrier, M. Hernanz, E. Garcia-Berro, J. Isern, and R. Mochkovitch Astrophys. J. 434 1994 641
3. S. Seager, M. Kuchner, C.A. Hier-Majumder, and B. Militzer Astrophys. J. 669 2007 1279
4. S. Haan Eur. Phys. J. D 44 2007 249
5. M.R. Manaa, E.J. Reed, L.E. Fried, and N. Goldman J. Am. Chem. Soc. 131 2009 5493
6. N. Goldman, E.J. Reed, L.E. Fried, I.-F.W. Kuo, and A. Maiti Nat. Chem. 2 2010 949
7. Z. Martins, M.C. Price, N. Goldman, M.A. Sephton, and M.J. Burchell Nat. Geosci. 6 2013 1045
8. N. Goldman, and I. Tamblyn J. Phys. Chem. A 117 5124 2013 5124
9. A.F. Goncharov, V.V. Struzkhin, M.S. Somayazulu, R.J. Hemley, and H.K. Mao Science 273 1996 218
10. A.F. Goncharov, N. Goldman, L.E. Fried, J.C. Crowhurst, I.-F.W. Kuo, C.J. Mundy, and J.M. Zaug Phys. Rev. Lett. 94 12 2005 125508
11. D.K. Bradly Phys. Rev. Lett. 102 2009 075503
12. D.K. Bradley, J.H. Eggert, D. Hicks, P. Celliers, S.J. Moon, R.C. Cauble, and G. Collins Phys. Rev. Lett. 93 2004 195506
13. H. Nagao Phys. Plasmas 13 2006 052705
14. D.G. Hicks Phys. Rev. Lett. 78 2008 174102
15. A.A. Correa, S.A. Bonev, and G. Galli Proc. Natl. Acad. Sci. U.S.A. 103 5 2006 1204
16. M.D. Knudson, M.P. Desjarlais, and D.H. Dolan Science 322 2008 1822
17. G.A. Lyzenga, T.J. Ahrens, W.J. Nellis, and A.C. Mitchell J. Chem. Phys. 76 1982 6282
18. M.A. Barrios Phys. Plasmas 17 2010 056307
19. K.K.M. Lee J. Chem. Phys. 125 2006 014701
20. A.A. Correa, L.X. Benedict, D.A. Young, E. Schwegler, and S. Bonev Phys. Rev. B 78 2008 024101
21. J.H. Eggert Nat. Phys. 6 2010 40
22. J. Sun, D.D. Klug, and R. Martoňák J. Chem. Phys. 130 2009 194512
23. L. Fried, and W.M. Howard Phys. Rev. B 61 13 2000 8734
24. N. Goldman, R.S. Fellers, M.G. Brown, L.B. Braly, C.J. Keoshian, C. Leforestier, and R.J. Saykally J. Chem. Phys. 116 23 2002 10148
25. N. Goldman, C. Leforestier, and R.J. Saykally Philos. Trans. R. Soc. A 363 1827 2005 493
26. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
27. W. Kohn, and L. Sham Phys. Rev. A 140 1965 1133
28. E. Schwegler, M. Sharma, F. Gygi, and G. Galli Proc. Natl. Acad. Sci. U.S.A. 105 2008 14779
29. A.F. Goncharov, C. Sanloup, N. Goldman, J.C. Crowhurst, N. Guignot, M. Mezouar, and Y. Meng J. Chem. Phys. 130 2009 124514
30. N. Goldman, L.E. Fried, I.-F.W. Kuo, and C.J. Mundy Phys. Rev. Lett. 94 21 2005 217801
31. N. Goldman, E.J. Reed, I.-F.W. Kuo, L.E. Fried, C.J. Mundy, and A. Curioni J. Chem. Phys. 130 2009 124517
32. N. Goldman, E.J. Reed, and L.E. Fried J. Chem. Phys. 131 2009 204103
33. C.J. Mundy, A. Curioni, N. Goldman, I.-F. Kuo, E. Reed, L.E. Fried, and M. Ianuzzi J. Chem. Phys. 128 18 2008 184701
34. C. Wu, L.E. Fried, L.H. Yang, N. Goldman, and S. Bastea Nat. Chem. 1 2009 57
35. T.R. Mattsson, J.M.D. Lane, K.R. Cochrane, M.P. Desjarlais, A.P. Thompson, F. Pierce, and G.S. Grest Phys. Rev. B 81 2010 054103
36. S. Root, T.A. Haill, J.M.D. Lane, A.P. Thompson, G.S. Grest, D.G. Schoen, and T.R. Mattsson J. Appl. Phys. 114 2013 103502
37. M. Elstner Phys. Rev. B 58 1998 7260
38. N. Goldman, and S. Bastea J. Phys. Chem. A 118 2014 2897
39. A.B. Kunz Phys. Rev. 162 1967 789
40. O.F. Sankey, and D.J. Niklewski Phys. Rev. B 40 1989 3979
41. M.-H. Tsai, O.F. Sankey, and J.D. Dow Phys. Rev. B 46 1992 10464
42. M.S. Tang, C.Z. Wang, C.T. Chan, and K.M. Ho Phys. Rev. B 53 1996 979
43. N. Goldman, S.G. Srinivasan, S. Hamel, L.E. Fried, M. Gaus, and M. Elstner J. Phys. Chem. C 117 2013 7885
44. J.P. Lewis Phys. Status Solidi B 248 9 2011 1989
45. Y.-Z. Jin, Y.-C. Wang, Z.-Y. Geng, H.-J. Wang, and Y.-Z. Gan J. Organomet. Chem. 717 0 2012 195
46. E.J. Reed, M.R. Manaa, L.E. Fried, K.R. Glaesemann, and J.D. Joannopoulos Nat. Phys. 4 2008 72
47. W.M. Foulkes, and R. Haydock Phys. Rev. B 39 17 1989 12520
48. R.E. Cohen, M.J. Mehl, and D.A. Papaconstantopoulos Phys. Rev. B 50 1994 14694
49. H. Haas, C.Z. Wang, M. Fähnle, C. Elsässer, and K.M. Ho Phys. Rev. B 57 1998 1461
50. D.A. Areshkin, O.A. Shenderova, J.D. Schall, S.P. Adiga, and D.W. Brenner J. Phys.: Condens. Matter 16 2004 6851
51. M. Gaus, Q. Cui, and M. Elstner J. Chem. Theory Comput. 7 2011 931
52. M. Gaus, A. Goez, and M. Elstner J. Chem. Theory Comput. 9 2012 338
53. S.G. Srinivasan, N. Goldman, I. Tamblyn, S. Hamel, and M. Gaus J. Phys. Chem. A 118 2014 5520
54. N. Ileri, and N. Goldman J. Chem. Phys. 141 2014 164709
55. T. Frauenheim J. Phys.: Condens. Matter 14 2002 3015
56. P. Koskinen, and V. Mäkinen Comput. Mater. Sci. 47 2009 237
57. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R.K. Kaschner Phys. Rev. B 51 1995 12947
58. G. Seifert J. Phys. Chem. A 111 2007 5609
59. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal J. Phys.: Condens. Matter 14 11 2002 2745
60. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
61. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 7 1997 1396-1396
62. D. Nguyen-Manh, D.G. Pettifor, and V. Vitek Phys. Rev. Lett. 85 19 2000 4136
63. M. Mrovec, D. Nguyen-Manh, D.G. Pettifor, and V. Vitek Phys. Rev. B 69 9 2004 094115
64. B. Aradi, B. Hourahine, and T. Frauenheim J. Phys. Chem. A 111 2007 5678 http://www.dftb-plus.info
65. N.D. Mermin Phys. Rev. 137 5A 1965 1441
66. N. Goldman, and L.E. Fried J. Phys. Chem. C 116 2012 2198
67. J. Dong, and D.A. Drabold Phys. Rev. Lett. 80 9 1998 1928
68. T.R. Mattsson, and M.P. Desjarlais Phys. Rev. Lett. 97 2006 017801
69. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery Numerical Recipes in Fortran 77 1992 Cambridge University Press Cambridge
70. F. Occelli, P. Loubeyre, and R. Letoullec Nat. Mater. 2 2003 151
71. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 R558
72. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
73. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
74. S. Plimpton J. Comput. Phys. 117 1995 1 http://lammps.sandia.gov
75. S. Izvekov, M. Parrinello, C.J. Burnham, and G.A. Voth J. Chem. Phys. 120 2004 10896
76. C.C. Fischer, K.J. Tibbetts, D. Morgan, and G. Ceder Nat. Mater. 5 2006 641
77. A. Egbebi, V. Schwartz, S.H. Overbury, and J.J. Spivey Catal. Today 149 2010 91
78. C.M. López, and K.-S. Choi Langmuir 22 2006 10625