First principles local pseudopotential for silver: Towards orbital-free density-functional theory for transition metals

Journal of Chemical Physics

Volumn 122, Issue 18, 2005, Pages

  Zhou, Baojing ^a,b   Carter, Emily A ^a,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CRYSTALS; DIFFERENTIATION (CALCULUS); EQUATIONS OF STATE; ERROR ANALYSIS; FERMI LEVEL; KINETIC ENERGY; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY (DFT); ELECTRON EXCHANGE CORRELATION FUNCTION; LINEAR SCALING; NONLOCAL PSEUDOPOTENTIAL;

SILVER;

COLORING AGENT; SILVER; TRANSITION ELEMENT;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; CRYSTALLIZATION; METHODOLOGY; PHYSICAL CHEMISTRY; PHYSICS; STAINING; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; COLORING AGENTS; CRYSTALLIZATION; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; PHYSICS; SILVER; SOFTWARE; STAINING AND LABELING; TRANSITION ELEMENTS;

EID: 18844370366     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1897379     Document Type: Article

References (97)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999).
4. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
5. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders, Orlando, 1976).
6. A. Stathopoulos, S. Öǧüt, Y. Saad, J. Chelikowsky, and H. Kim, Comput. Sci. Eng. 2, 19 (2000).
7. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
8. F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, Comput. Phys. Commun. 140, 303 (2001).
9. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
10. M. Foley, E. Smargiassi, and P. A. Madden, J. Phys.: Condens. Matter 6, 5231 (1994);
11. M. Foley, Ph. D. thesis, Oxford University, UK (1995);
12. E. Smargiassi and P. A. Madden, Phys. Rev. B 51, 117 (1995);
13. S. C. Watson, Ph. D. thesis, Oxford University, UK (1996);
14. B. J. Jesson, M. Foley, and P. A. Madden, Phys. Rev. B 55, 4941 (1997);
15. J. A. Anta, B. J. Jesson, and P. A. Madden, Phys. Rev. B 58, 6124 (1998);
16. N. Govind, J. Wang, and H. Guo, Phys. Rev. B 50, 11 175 (1994);
17. N. Govind, J. L. Mozos, and H. Guo, Phys. Rev. B 51, 7101 (1995);
18. V. Shah, D. Nehete, and D. G. Kanhere, J. Phys.: Condens. Matter 6, 10 773 (1994);
19. D. Nehete, V. Shah, and D. G. Kanhere, Phys. Rev. B 53, 2126 (1996);
20. V. Shah and D. G. Kanhere, J. Phys.: Condens. Matter 8, L253 (1996);
21. V. Shah, D. G. Kanhere, C. Majumder, and D. G. Das, J. Phys.: Condens. Matter 9, 2165 (1997);
22. A. Vichare and D. G. Kanhere, J. Phys.: Condens. Matter 10, 3309 (1998);
23. P. Blaise, S. A. Blundell, C. Guet, Phys. Rev. B 55, 15 856 (1997);
24. A. Aguado, J. M. López, J. A. Alonso, and M. J. Stott, J. Chem. Phys. 111, 6026 (1999);
25. A. Aguado, J. M. López, J. A. Alonso, and M. J. Stott, J. Phys. Chem. 105, 2386 (2001)
26. S. C. Watson and E. A. Carter, Comput. Phys. Commun. 128, 67 (2000).
27. S. C. Watson and P. A. Madden, PhysChemComm 1, 1 (1998).
28. M. Fago, R. H. Hayes, E. A. Carter, and M. Ortiz, Phys. Rev. B 70, 10 0102 (2004).
29. Y. Tal and R. F. W. Bader, Int. J. Quantum Chem., Symp. 12, 153 (1978);
30. P. K. Chattaraj and B. M. Deb, J. Sci. Ind. Res. 43, 238 (1984);
31. E. Chacón, J. E. Alvarellos, and P. Tarazona, Phys. Rev. B 32, 7868 (1985);
32. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. B 53, 9509 (1996);
33. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 57, 4857 (1998);
34. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 54, 1897 (1996);
35. P. García-González, J. E. Alvarellos, and E. Chacón, Phys. Rev. A 57, 4192 (1998).
36. Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry (Kluwer, Dordrecht, 2000), pp. 117-184.
37. B. Zhou, V. L. Ligǹres, and E. A. Carter, J. Chem. Phys. 122, 44103 (2005).
38. L.-W. Wang and M. P. Teter, Phys. Rev. B 45, 13 196 (1992).
39. M. Pearson, E. Smargiassi, and P. A. Madden, J. Phys.: Condens. Matter 5, 3321 (1993);
40. E. Smargiassi and P. A. Madden, Phys. Rev. B 49, 5220 (1994);
41. M. Foley and P. A. Madden, Phys. Rev. B 53, 10 589 (1996).
42. F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
43. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 58, 13 465 (1998);
44. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 64, 129901(E) (2001).
45. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 60, 16 350 (1999);
46. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 64, 089 903 (E) (2001).
47. S. Watson, B. J. Jesson, E. A. Carter, and P. A. Madden, Europhys. Lett. 41, 37 (1998).
48. J. A. Anta and P. A. Madden, J. Phys.: Condens. Matter 11, 6099 (1999).
49. B. Zhou, Y. A. Wang, and E. A. Carter, Phys. Rev. B 69, 125 109 (2004).
50. W. C. Topp and J. J. Hopfield, Phys. Rev. B 7, 1295 (1973);
51. J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 8, 1777 (1973);
52. M. Schlüter, J. R. Chelikowsky, S. G. Louie, and M. L. Cohen, Phys. Rev. B 12, 4200 (1975);
53. Th. Starkloff and J. D. Joannopoulos, Phys. Rev. B 16, 5212 (1977);
54. J. Harris and R. O. Jones, Phys. Rev. Lett. 41, 191 (1978);
55. J. Ihm and M. L. Cohen, Solid State Commun. 29, 711 (1979);
56. L. Goodwin, R. J. Needs, and V. Heine, J. Phys.: Condens. Matter 2, 351 (1990);
57. F. Nogueira, C. Fiolhais, J. He, J. P. Perdew, and A. Rubio, J. Phys.: Condens. Matter 8, 287 (1996);
58. D. J. González, L. E. González, J. M. López, and M. J. Stott, Phys. Rev. B 65, 184 201 (2002);
59. B. Wang and M. J. Stott, Phys. Rev. B 68, 19 5102 (2003).
60. K. S. Singwi and M. P. Tosi, Solid State Phys. 36, 177 (1981);
61. J. Hafner, From Hamiltonians to Phase Diagrams: The Electronic and Statistical-Mechanical Theory of sp -Bonded Metals and Alloys (Springer-Verlag, Berlin, 1987);
62. D. Pines and P. Nozìres, The Theory of Quantum Liquids (Addison-Wesley, New York, 1989), Vol. 1;
63. D. G. Pettifor, Bonding and Structures of Molecules and Solids (Clarendon, Oxford, 1995).
64. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
65. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
66. Y. Wang and R. G. Parr, Phys. Rev. A 47, R1591 (1993).
67. W. A. Harrison, Solid State Theory (Dover, New York, 1980);
68. W. A. Harrison, Electronic Structure and the Properties of Solids (Dover, New York, 1989).
69. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
70. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
71. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
72. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
73. Y. A. Wang and E. A. Carter (unpublished).
74. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992);
75. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002);
76. M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne, Mol. Phys. 89, 571 (1996).
77. J. Donohue, The Structure of the Elements (Wiley, New York, 1974).
78. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
79. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
80. N. Takeuchi, C. T. Chan, and K. M. Ho, Phys. Rev. B 40, 1565 (1989).
81. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979)
82. G. B. Bachelet and M. Schlüter, Phys. Rev. B 25, 2103 (1982);
83. L. Kleinman, Phys. Rev. B 21, 2630 (1980).
84. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1996).
85. CRC Handbook of Chemistry and Physics, 82nd ed. edited by, David R. Lide, (CRC, Boca Raton, FL, 2001).
86. See EPAPS Document No. E-JCPSA6-122-308520 for details on the construction of the BLPS for Ag. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
87. C. F. von Weizsäcker, Z. Phys. 96, 431 (1935).
88. L. H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1927);
89. E. Fermi, Rend. Accad. Naz. Lincei 6, 602 (1927);
90. E. Fermi, Z. Phys. 48, 73 (1928)
91. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930)
92. N. H. March, Adv. Phys. 6, 1 (1957).
93. J. Goodisman, Phys. Rev. A 1, 1574 (1970)
94. P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 77, 6978 (1980)
95. J. L. Gázquez, and J. Robles, J. Chem. Phys. 76, 1467 (1982).
96. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1992).
97. P. Lindan, The Guide 2.0 to CASTEP (covering version 4.2), Daresbury Laboratory, Warrington WA4 4AD, UK, 2000.