Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method

Journal of the Physical Society of Japan

Volumn 67, Issue 11, 1998, Pages 3844-3858

  Tsuchida, Eiji ^a   Tsukada, Masaru ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Density functional theory; Finite element method; Molecular dynamics

Indexed keywords

EID: 0000309751     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.67.3844     Document Type: Article

References (105)

1. P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964) B864.
2. W. Kohn and L. J. Sham: Phys. Rev. 140 (1965) A1133.
3. M. T. Yin and M. L. Cohen: Phys. Rev. B 26 (1982) 5668.
4. R. Car and M. Parrinello: Phys. Rev. Lett. 55 (1985) 2471.
5. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos: Rev. Mod. Phys. 64 (1992) 1045.
6. I. Stich, M. C. Payne, R. D. King-Smith, J.-S. Lin and L. J. Clarke: Phys. Rev. Lett. 68 (1992) 1351.
7. K. D. Brommer, M. Needels, B. E. Larson and J. D. Joannopoulos: Phys. Rev. Lett. 68 (1992) 1355.
8. A. De Vita, I. Stich, M. J. Gillan, M. C. Payne and L. J. Clarke: Phys. Rev. Lett. 71 (1993) 1276.
9. H. Aizawa: Ph. D. Thesis, University of Tokyo, 1997.
10. R. M. Wentzcovitch, J. L. Martins and G. D. Price: Phys. Rev. Lett. 70 (1993) 3947.
11. Y. Tateyama, T. Ogitsu, K. Kusakabe, S. Tsuneyuki and S. Itoh: Phys. Rev. B 55 (1997) R10161.
12. O. Sugino and R. Car: Phys. Rev. Lett. 74 (1995) 1822.
13. G. Vignale, M. Rasolt and D. J. W. Geldart: Advances in Quantum Chemistry, ed. S. B. Trickey (Academic Press, New York, 1990) Vol. 21.
14. E. K. U. Gross and W. Kohn: Advances in Quantum Chemistry, ed. S. B. Trickey (Academic Press, New York, 1990) Vol. 21.
15. E. Boroński and R. M. Niemirien: Phys. Rev. B 34 (1986) 3820.
16. F. Mauri and R. Car: Phys. Rev. Lett. 75 (1995) 3166.
17. R. O. Jones and O. Gunnarsson: Rev. Mod. Phys. 61 (1989) 689.
18. W. E. Pickett: Computer Physics Reports 9 (1989) 115.
19. K. Terakura: Computational Physics as a New Frontier in Condensed Matter Research, ed. H. Takayama, M. Tsukada, H. Shiba, F. Yonezawa, M. Imada and Y. Okabe (The Physical Society of Japan, Tokyo, 1995).
20. P. Giannozzi: Computational Approaches to Novel Condensed Matter Systems, ed. D. Neilson and M. P. Das (Plenum Press, New York, 1995).
21. G. Galli and M. Parrinello: Computer Scmulation in Materials Science, ed. M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991).
22. T. Oguchi and T. Sasaki: Prog. Theor. Phys. Suppl. 103 (1991) 93.
23. D. Vanderbilt and S. G. Louie: Phys. Rev. B 30 (1984) 6118.
24. G. S. Painter and F. W. Averill: Phys. Rev. B 26 (1982) 1781.
25. E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman: Phys. Rev. B 24 (1981) 864.
26. H. J. F. Jansen and A. J. Freeman: Phys. Rev. B 30 (1984) 561.
27. D. J. Singh: Planewaves, Pseudopotential and the LAPW Method (Kluwer, Dordrecht, 1994).
28. C. Elsässer, N. Takeuchi, K. M. Ho, C. T. Chan, P. Braun and M. Fähnle: J. Phys. Condens. Matter 2 (1990) 4371.
29. K. M. Ho, C. Elsässer, C. T. Chan and M. Fähnle: J. Phys. Condens. Matter 4 (1992) 5189.
30. K. Ohno, Y. Maruyama, K. Esfarjani, Y. Kawazoe, N. Sato, R. Hatakeyama, T. Hirata and M. Niwano: Phys. Rev. Lett. 76 (1996) 3590.
31. Top 500 Supercomputer Sites, at http://www.top500.org.
32. L. Laaksonen, P. Pyykkö and D. Sundholm: Comput. Phys. Rep. 4 (1986) 313.
33. J. R. Chelikowsky, N. Troullier and Y. Saad: Phys. Rev. Lett. 72 (1994) 1240.
34. J. R. Chelikowsky, N. Troullier, K. Wu and Y. Saad: Phys. Rev. B 50 (1994) 11355.
35. A. P. Seitsonen, M. J. Puska and R. M. Nieminen: Phys. Rev. B 51 (1995) 14057.
36. T. Hoshi, M. Arai and T. Fujiwara: Phys. Rev. B 52 (1995) R5459.
37. J. Bernholc, J.-Y. Yi and D. J. Sullivan: Faraday Society Discussions 92 (1991) 217.
38. E. L. Briggs, D. J. Sullivan and J. Bernholc: Phys. Rev. B 52 (1995) R5471.
39. E. L. Briggs, D. J. Sullivan and J. Bernholc: Phys. Rev. B 54 (1996) 14362.
40. K. A. Iyer, M. P. Merrick and T. L. Beck: J. Chem. Phys. 103 (1995) 227.
41. E. J. Bylaska, S. R. Kohn, S. B. Baden, A. Edelman, R. Kawai, M. Elizabeth, G. Ong and J. H. Weare: unpublished.
42. S. Öǧüt and J. R. Chelikowsky: Phys. Rev. B 55 (1997) R4914.
43. I. Vasiliev, S. Öǧüt and J. R. Chelikowsky: Phys. Rev. Lett. 78 (1997) 4805.
44. G. Makov and M. C. Payne: Phys. Rev. B 51 (1995) 4014.
45. M. R. Jarvis, I. D. White, R. W. Godby and M. C. Payne: Phys. Rev. B 56 (1997) 14972.
46. F. Gygi: Europhys. Lett. 19 (1992) 617.
47. F. Gygi: Phys. Rev. B 48 (1993) 11692.
48. F. Gygi: Phys. Rev. B 51 (1995) 11190.
49. A. Devenyi, K. Cho, T. A. Arias and J. D. Joannopoulos: Phys. Rev. B 49 (1994) 13373.
50. D. R. Hamann: Phys. Rev. B 51 (1995) 7337.
51. D. R. Hamann: Phys. Rev. B 51 (1995) 9508.
52. D. R. Hamann: Phys. Rev. B 54 (1996) 1568.
53. G. Zumbach, N. A. Modine and E. Kaxiras: Solid State Commun. 99 (1996) 57.
54. N. A. Modine, G. Zumbach and E. Kaxiras: Phys. Rev. B 55 (1997) 10289.
55. F. Gygi and G. Galli: Phys. Rev. B 52 (1995) R2229.
56. K. Cho, T. Arias, J. D. Joannopoulos and P. K. Lam: Phys. Rev. Lett. 71 (1993) 1808.
57. S. Wei and M. Y. Chou: Phys. Rev. Lett. 76 (1996) 2650.
58. κ BU network newsletter, Sept 1996, available at http://gserv1.dl.ac.uk/ TCSC/ HCM/ PSIK/ newsletters.html.
59. J. P. Modisette, P. Nordlander, J. L. Kinsey arid B. R. Johnson: Chem. Phys. Lett. 250 (1996) 485.
60. F. S. Levin and J. Shertzer: Phys. Rev. A 32 (1985) 3285.
61. S. R. White, J. W. Wilkins and M. P. Teter: Phys. Rev. B 39 (1989) 5819.
62. J. Ackermann, B. Erdmann and R. Roitzsch: J. Chem. Phys. 101 (1994) 7643.
63. D. Heinemann, B. Fricke and D. Kolb: Phys. Rev. A 38 (1988) 4994.
64. L. Yang, D. Heinemann and D. Kolb: Phys. Rev. A 48 (1993) 2700.
65. E. Tsuchida and M. Tsukada: Phys. Rev. B 52 (1995) 5573.
66. E. Tsuchida and M. Tsukada: Phys. Rev. B 54 (1996) 7602.
67. P. M. Prenter: Splines and Variational Methods (Wiley, New York, 1975).
68. E. Tsuchida: Ph. D. Thesis, University of Tokyo, 1997.
69. E. Hernández, M. J. Gillan and C. M. Goririge: Phys. Rev. B 55 (1997) 13485.
70. W. H. Press, S. A. Teukolsky, W. T. Vetterling and B. P. Flannery: Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1992).
71. J. M. Ziman: Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1972).
72. O. Tatebe and Y. Oyanagi: Proceedings of Supercomputing '94, IEEE Computer Society (1994), available at http:// proton.is.s.u-tokyo.ac.jp/ papers.html.
73. R. W. Hockney and J. W. Eastwood: Computer Simulations Using Particles (Adam Hilger, Philadelphia, 1988).
74. L. Kleinman and D. M. Bylander: Phys. Rev. Lett. 48 (1982) 1425.
75. S. Goedecker, M. Teter and J. Hutter: Phys. Rev. B 54 (1996) 1703.
76. D. M. Ceperley and B. J. Alder: Phys. Rev. Lett. 45 (1980) 566.
77. F. Mauri, G. Galli and R. Car: Phys. Rev. B 47 (1993) 9973.
78. T. A. Arias, M. C. Payne and J. D. Joannopoulos: Phys. Rev. Lett. 69 (1992) 1077.
79. R. D. King-Smith and D. Vanderbilt: Phys. Rev. B 49 (1994) 5828.
80. H. Hellmann: Einfuhrung in die Quantumchemie (Deuticke, Leipzig, 1937).
81. R. P. Feynman: Phys. Rev. 56 (1939) 340.
82. P. Pulay: Mol. Phys. 17 (1969) 197.
83. L. J. Clarke, I. Stich and M. C. Payne: Comput. Phys. Commun. 72 (1992) 14.
84. F. D. Murnaghan: Proc. Natl. Acad. Sci. U.S.A. 30 (1944) 244.
85. J. Furthmüller, J. Hafner and G. Kresse: Phys. Rev. B. 50 (1994) 15606.
86. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892.
87. B. P. Feuston, W. Andreoni, M. Parrinello and E. Clementi: Phys. Rev. B 44 (1991) 4056.
88. C. S. Yannoni, P. P. Bernier, D. S. Bethune, G. Meijer and J. R. Salem: J. Am. Chem. Soc. 113 (1991) 3190.
89. M. P. Allen and D. J. Tildesley: Computer Simulation of Liquids (Oxford Science Publications, Clarendon, Oxford, 1987).
90. F. Mauri and G. Galli: Phys. Rev. B 50 (1994) 4316.
91. J. Kim, F. Mauri and G. Galli: Phys. Rev. B 52 (1995) 1640.
92. P. Ordejón, D. A. Drabold, M. P. Grumbach and R. M. Martin: Phys. Rev. B 48 (1993) 14646.
93. P. Ordejón, D. A. Drabold, R. M. Martin and M. P. Grumbach: Phys. Rev. B 51 (1995) 1456.
94. CECAM report, "Linear Scaling Methods in Electronic Structure Theory", ed. R. Car, R. Martin and D. Vanderbilt (1995), available at http:// www.cecam.fr/ reports/ 1995.html.
95. M. Pearson, E. Smargiassi and P. Madden: J. Phys.: Condens. Matter 5 (1993) 3221.
96. Y. Wang, G. M. Stocks, W. A. Shelton, D. M. C. Nicholson, Z. Szotek and W. M. Temmerman: Phys. Rev. Lett 75 (1995) 2867.
97. S. Itoh, P. Ordejón, D. A. Drabold and R. M. Martin: Phys. Rev. B 53 (1996) 2132.
98. A. Canning, G. Galli and J. Kim: Phys. Rev. Lett. 78 (1997) 4442.
99. C. H. Xu, C. Z. Wang, C. T. Chan and K. M. Ho: J. Phys.: Condens. Matter 4 (1992) 6047.
100. L. Goodwill, A. Skinner and D. Pettifor: Europhys. Lett. 9 (1989) 701.
101. P. Ordejón, E. Artacho and J. M. Soler: Phys. Rev. B 53 (1996) R10441.
102. J. W. Perram, H. G. Petersen and S. W. de Leeuw: Mol. Phys. 65 (1988) 875.
103. L. Greengard: Science 265 (1994) 909.
104. J. Yamauchi, M. Tsukada, S. Watanabe and O. Sugino: Phys. Rev. B 54 (1996) 5586.
105. S. Kimura, J. Yamauchi, M. Tsukada and S. Watanabe: Phys. Rev. B 51 (1995) 11049.