Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 11, 2012, Pages

  Karasiev, Valentin V ^a   Sjostrom, Travis ^a   Trickey, S B ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84866393423     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.115101     Document Type: Article

References (38)

1. N. D. Mermin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.137.A1441 137, A1441 (1965).
2. M. V. Stoitsov and I. Zh. Petkov, Ann. Phys. 0003-4916 10.1016/0003-4916(88)90271-0 184, 121 (1988).
3. R. M. Dreizler, in The Nuclear Equation of State, Part A, edited by, W. Greiner, and, H. Stöcker, NATO ASI Vol. B216 (Plenum, NY, 1989), p. 521.
4. B. I. Dunlap, N. Rösch, and S. B. Trickey, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976.2010.518982 108, 3167 (2010).
5. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (E) (1997).
7. A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3152713 130, 244103 (2009).
8. L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.186406 106, 186406 (2011).
9. J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3691197 136, 104108 (2012).
10. J. P. Perdew, Phys. Lett. A PYLAAG 0375-9601 10.1016/0375-9601(92)91058-Y 165, 79 (1992).
11. E. V. Ludeña and V. V. Karasiev, in Reviews of Modern Quantum Chemistry: a Celebration of the Contributions of Robert Parr, edited by, K. D. Sen, (World Scientific, Singapore, 2002), p. 612.
12. V. V. Karasiev, S. B. Trickey, and F. E. Harris, J. Comput.-Aided Mat. Des. JCODES 0928-1045 10.1007/s10820-006-9019-8 13, 111 (2006). (Pubitemid 44451211)
13. V. V. Karasiev, R. S. Jones, S. B. Trickey, and F. E. Harris, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.245120 80, 245120 (2009).
14. L. H. Thomas, Proc. Cambridge Phil. Soc. MPCPCO 0305-0041 10.1017/S0305004100011683 23, 542 (1927).
15. E. Fermi, Atti Accad. Nazl. Lincei 6, 602 (1927).
16. R. P. Feynman, N. Metropolis, and E. Teller, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.75.1561 75, 1561 (1949).
17. F. Perrot, Phys. Rev. A 1050-2947 10.1103/PhysRevA.20.586 20, 586 (1979).
18. J. W. Dufty and S. B. Trickey, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.125118 84, 125118 (2011).
19. S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107. 163001 107, 163001 (2011).
20. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
21. N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(00)00244-7 135, 329 (2001). (Pubitemid 32331242)
22. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
23. E. Lieb, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.48.553 48, 553 (1976).
24. J. Bartel, M. Brack, and M. Durand, Nucl. Phys. A NUPABL 0375-9474 10.1016/0375-9474(85)90071-5 445, 263 (1985).
25. C. H. Hodges, Can. J. Phys. CJPHAD 0008-4204 10.1139/p73-189 51, 1428 (1973).
26. C. F. von Weizsäcker, Z. Phys. EPJAFV 0044-3328 10.1007/BF01337700 96, 431 (1935).
27. M. Brack, C. Guet, and H.-B. Hakansson, Phys. Rep. PRPLCM 0370-1573 10.1016/0370-1573(86)90078-5 123, 275 (1985).
28. F. Tran and T. A. Wesolowski, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10306 89, 441 (2002). (Pubitemid 35011745)
29. V. V. Karasiev and S. B. Trickey, Comput. Phys. Commun. 0010-4655 10.1016/j.cpc.2012.06.016 183, 2519 (2012).
30. G. S. Ho, V. L. Lignères, and E. A. Carter, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2008.07.002 179, 839 (2008).
31. L. Hung, C. Huang, I. Shin, G. S. Ho, V. L. Lignères, and E. A. Carter, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2010.09.001 181, 2208 (2010).
32. L. Goodwin, R. J. Needs, and V. Heine, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/2/2/011 2, 351 (1990).
33. V. Heine and I. V. Abarenkov, Philos. Mag. PHMAA4 1478-6435 10.1080/14786436408222957 9, 451 (1964).
34. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
35. X. Gonze, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07. 007 180, 2582 (2009);
36. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D. R. Hamann, and D. C. Allan, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5. 558.65066 220, 558 (2005). (Pubitemid 40778240)
37. Paolo Giannozzi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
38. A. B. Alchagirov, J. P. Perdew, J. C. Boettger, R. C. Albers, and C. Fiolhais, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.224115 63, 224115 (2001).