Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

Chemical Physics Letters

Volumn 473, Issue 4-6, 2009, Pages 263-267

  Chai, Jeng Da ^a   Lignères, Vincent L ^b   Ho, Gregory ^b   Carter, Emily A ^c   Weeks, John D ^a  

^a Bldg 142   (United States)

^b PRINCETON UNIVERSITY   (United States)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT SYSTEMS; ELECTRON DENSITIES; FUNCTIONAL DERIVATIVES; FUNDAMENTAL PROBLEMS; KINETIC-ENERGY DENSITIES; LINEAR SCALING METHODS; NON LOCALS; ORBITAL-FREE DENSITY FUNCTIONAL THEORIES; SOLID-STATE SYSTEMS;

ALUMINUM; EULER EQUATIONS; SILICON;

DENSITY FUNCTIONAL THEORY;

EID: 65449181939     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.03.064     Document Type: Article

References (53)

1. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
2. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press
3. Dreizler R.M., and Gross E.K.U. Density Functional Theory: An Approach to the Quantum Many Body Problem (1990), Springer-Verlag, Berlin
4. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
5. Yang W. Phys. Rev. Lett. 66 (1991) 1438
6. For a recent review, see. Goedecker S. Rev. Mod. Phys. 71 (1999) 1085
7. Watson S.C., and Carter E.A. Comput. Phys. Commun. 128 (2000) 67
8. Choly N., and Kaxiras E. Solid State Commun. 121 (2002) 281
9. Thomas L.H. Proc. Cambridge Phil. Soc. 23 (1927) 542
10. Fermi E. Z. Phys. 48 (1928) 73
11. Wang Y.A., Govind N., and Carter E.A. Phys. Rev. B 58 (1998) 13465
12. Wang Y.A., Govind N., and Carter E.A. Phys. Rev. B 60 (1999) 17162E
13. Wang Y.A., Govind N., and Carter E.A. Phys. Rev. B 64 (2001) 129901E
14. Wang Y.A., Govind N., and Carter E.A. Phys. Rev. B 60 (1999) 16350
15. Wang Y.A., Govind N., and Carter E.A. Phys. Rev. B 64 (2001) 089903E
16. See e.g. Wang Y.A., and Carter E.A. In: Schwartz S.D. (Ed). Theoretical Methods in Condensed Phase Chemistry. Progress in Theoretical Chemistry and Physics (2000), Kluwer, Boston 117 and references therein
17. Zhou B., Ligneres V.L., and Carter E.A. J. Chem. Phys. 122 (2005) 044103
18. Chacón E., Alvarellos J.E., and Tarazona P. Phys. Rev. B 32 (1985) 7868
19. García-González P., Alvarellos J.E., and Chacón E. Phys. Rev. A 54 (1996) 1897
20. García-González P., Alvarellos J.E., and Chacón E. Phys. Rev. B 57 (1998) 4857
21. Foley M., and Madden P.A. Phys. Rev. B 53 (1996) 10589
22. Perrot F. J. Phys.: Condens. Matter 6 (1994) 431
23. Alonso J.A., and Girifalco L.A. Phys. Rev. B 17 (1978) 3735
24. Glossman M.D., Balbás L.C., and Alonso J.A. Chem. Phys. 196 (1995) 455
25. Herring C. Phys. Rev. A 34 (1986) 2614
26. Wang L.-W., and Teter M.P. Phys. Rev. B 45 (1992) 13196
27. Zhou B., Wang Y.A., and Carter E.A. Phys. Rev. B 69 (2004) 125109
28. Zhou B., and Carter E.A. J. Chem. Phys. 122 (2005) 184108
29. Topp W.C., and Hopfield J.J. Phys. Rev. B 7 (1973) 1295
30. Appelbaum J.A., and Hamann D.R. Phys. Rev. 8 (1973) 1777
31. Schlüter M., Chelikowsky J.R., Louie S.G., and Cohen M.L. Phys. Rev. 12 (1975) 4200
32. Goodwin L., Needs R.J., and Heine V. J. Phys.: Condes. Matter 2 (1990) 351
33. Watson S., Jesson B.J., Carter E.A., and Madden P.A. Europhys. Lett. 41 (1998) 37
34. Anta J.A., and Madden P.A. J. Phys.: Condens. Matter 11 (1999) 6099
35. González D.J., González L.E., López J.M., and Stott M.J. Phys. Rev. B 65 (2002) 184201
36. Wang B., and Stott M.J. Phys. Rev. B 68 (2003) 195102
37. Chai J.-D., and Weeks J.D. Phys. Rev. B 75 (2007) 205122
38. Chai J.-D., and Weeks J.D. J. Phys. Chem. B 108 (2004) 6870
39. King R.A., and Handy N.C. Phys. Chem. Chem. Phys. 2 (2000) 5049
40. King R.A., and Handy N.C. Mol. Phys. 99 (2001) 1005
41. Holas A., and March N.H. Phys. Rev. A 66 (2002) 066501
42. Lindgren I., and Salomonson S. Phys. Rev. A 67 (2003) 056501
43. von Weizsäcker C.F. Z. Physik 96 (1935) 431
44. Lindhard J., and Dan Vidensk Selsk K. Mat. Fys. Medd. 28 (1954) 8
45. Ho G., Ligneres V.L., and Carter E.A. Phys. Rev. B 78 (2008) 045105
46. Pratt L.R., Hoffman G.G., and Harris R.A. J. Chem. Phys. 88 (1988) 1818
47. Pratt L.R., Hoffman G.G., and Harris R.A. J. Chem. Phys. 92 (1990) 6687
48. Hoffman G.G., and Pratt L.R. Mol. Phys. 82 (1994) 245
49. Chen Y.-G., and Weeks J.D. J. Chem. Phys. 118 (2003) 7944
50. Dirac P.A.M. Proc. Cambridge Phil. Soc. 26 (1930) 376
51. Ceperley D.M. Phys. Rev. B 18 (1978) 3126
52. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
53. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048