Optimal site-centered electronic structure basis set from a displaced-center expansion: Improved results via a priori estimates of saddle points in the density

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 12, 2009, Pages

  Alam, Aftab ^a   Johnson, D D ^a  

^a University of Illinois at Urbana Champaign   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70350650525     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.125123     Document Type: Article

References (116)

1. F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, NJ, 1954).
2. P.-O. Löwdin, Adv. Phys. 5, 1 (1956). 10.1080/00018735600101155
3. G. Voronoi, J. Reine Angew. Math. 134, 198 (1908).
4. B. J. Gellatly and J. L. Finney, J. Non-Cryst. Solids 50, 313 (1982). 10.1016/0022-3093(82)90093-X
5. B. J. Gellatly and J. L. Finney, J. Mol. Biol. 161, 305 (1982). 10.1016/0022-2836(82)90155-3
6. F. Aurenhammer, SIAM J. Comput. 16, 78 (1987). 10.1137/0216006
7. S. C. van der Marck, Phys. Rev. Lett. 77, 1785 (1996). 10.1103/PhysRevLett.77.1785
8. S. Sastry, D. S. Corti, P. G. Debenedetti, and F. H. Stillinger, Phys. Rev. E 56, 5524 (1997). 10.1103/PhysRevE.56.5524
9. V. A. Luchnikov, N. N. Medvedev, L. Oger, and J.-P. Troadec, Phys. Rev. E 59, 7205 (1999). 10.1103/PhysRevE.59.7205
10. F. Aurenhammer and H. Edelsbrunner, Pattern Recognit. 17, 251 (1984). 10.1016/0031-3203(84)90064-5
11. H. Edelsbrunner, Algorithms in Combinatorial Geometry (Springer-Verlag, New York, 1987).
12. H. Edelsbrunner and N. R. Shah, Algorithmica 15, 223 (1996). 10.1007/BF01975867
13. A. Gonis, Green Functions for Ordered and Disordered Systems (Elsevier Science Publishers, Amsterdam, 1992).
14. J. Zabloudil, R. Hammerling, L. Szunyogh, and P. Weinburger, Electron Scattering in Solid Matter: A Theoretical and Computational Treatise (Springer-Verlag, Berlin, 2005).
15. N. Stefanou, H. Akai, and R. Zeller, Comput. Phys. Commun. 60, 231 (1990). 10.1016/0010-4655(90)90009-P
16. N. Stefanou and R. Zeller, J. Phys.: Condens. Matter 3, 7599 (1991). 10.1088/0953-8984/3/39/006
17. R. F. W. Bader, Theory of Atoms in Molecules (Oxford University Press, Oxford, 1990).
18. P. F. Zou and R. F. W. Bader, Acta Crystallogr. A 50, 714 (1994). 10.1107/S0108767394003740
19. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 36, 354 (2006). 10.1016/j.commatsci.2005.04.010
20. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, J. Comput. Chem. 28, 899 (2007). 10.1002/jcc.20575
21. C. F. Guerra, J.-W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 25, 189 (2004). 10.1002/jcc.10351
22. Javier Bernal, FORTRAN codes for Voronoi tesselation and Delauney triangulations, NIST Math webpages (http://math.nist.gov/JBernal/JBernal-Sft. html).
23. J. Bernal, National Institute of Standards and Technology Internal Report No. 4321, 1990 (unpublished).
24. O. K. Andersen, Phys. Rev. B 12, 3060 (1975). 10.1103/PhysRevB.12.3060
25. D. Glötzel, B. Segall, and O. K. Andersen, Solid State Commun. 36, 403 (1980). 10.1016/0038-1098(80)90920-5
26. A. Bratkovsky and S. Y. Savrasov, J. Comput. Phys. 88, 243 (1990). 10.1016/0021-9991(90)90250-5
27. S. Kobayashi and T. Fujiwara, Phys. Rev. B 55, 7445 (1997). 10.1103/PhysRevB.55.7445
28. A. K. McMahan, Phys. Rev. B 30, 5835 (1984). 10.1103/PhysRevB.30.5835
29. C. Amador, W. R. L. Lambrecht, and B. Segal, MRS Symposia Proceedings No. 253 (Materials Research Society, Pittsburgh, 1992), p. 297.
30. K.-i. Masuda-Jindo and K. Terakura, Phys. Rev. B 39, 7509 (1989). 10.1103/PhysRevB.39.7509
31. J. Hafner, From Hamiltonians to Phase Diagrams (Springer-Verlag, Berlin, 1987).
32. A. Kootte, C. Haas, and R. A. de Groot, J. Phys.: Condens. Matter 3, 1133 (1991). 10.1088/0953-8984/3/9/009
33. R. Magri, S.-H. Wei, and A. Zunger, Phys. Rev. B 42, 11388 (1990). 10.1103/PhysRevB.42.11388
34. J. Kudrnovsky, S. K. Bose, and O. K. Andersen, Phys. Rev. B 43, 4613 (1991). 10.1103/PhysRevB.43.4613
35. P. A. Korzhavyi, A. V. Ruban, S. I. Simak, and Yu. Kh. Vekilov, Phys. Rev. B 49, 14229 (1994). 10.1103/PhysRevB.49.14229
36. P. P. Singh and A. Gonis, Phys. Rev. B 49, 1642 (1994). 10.1103/PhysRevB.49.1642
37. O. K. Andersen, A. V. Postnikov, and S. Y. Savrasov, in Applications of Multiple Scattering Theory to Materials Science, edited by, W. H. Butler, P. Dederichs, A. Gonis, and, R. Weaver, (Materials Research Society, Pittsburgh, 1992), Vol. 253, pp. 37-70.
38. O. Jepsen and O. K. Andersen, Z. Phys. B: Condens. Matter 97, 35 (1995). 10.1007/BF01317585
39. H. J. Silverstone, J. Chem. Phys. 47, 537 (1967). 10.1063/1.1711926
40. N. Suzuki, J. Math. Phys. 25, 1133 (1984). 10.1063/1.526256
41. R. R. Sharma, J. Math. Phys. 9, 505 (1968). 10.1063/1.1664603
42. R. R. Sharma, Phys. Rev. A 13, 517 (1976). 10.1103/PhysRevA.13.517
43. H. W. Jones and C. A. Weatherford, Int. J. Quantum Chem. 14, Supplement 12, 483 (1978).
44. I. I. Guseinov, J. Chem. Phys. 69, 4990 (1978). 10.1063/1.436488
45. R. A. Sack, J. Math. Phys. 5, 245 (1964). 10.1063/1.1704114
46. R. A. Sack, J. Math. Phys. 5, 252 (1964). 10.1063/1.1704115
47. R. A. Sack, Theoretical Chemistry Institute, University of Wisconsin Technical Report No. WIS-TCI-188, 1966 (unpublished).
48. M. Geller, J. Chem. Phys. 36, 2424 (1962). 10.1063/1.1732902
49. H. J. Silverstone, J. Chem. Phys. 45, 4337 (1966). 10.1063/1.1727493
50. S. Asano and J. Yamashita, J. Phys. Soc. Jpn. 30, 667 (1971). 10.1143/JPSJ.30.667
51. N. E. Christensen and S. Satpathy, Phys. Rev. Lett. 55, 600 (1985). 10.1103/PhysRevLett.55.600
52. J. Korringa, Physica (Utrecht) 13, 392 (1947). 10.1016/0031-8914(47) 90013-X
53. W. Kohn and N. Rostoker, Phys. Rev. 94, 1111 (1954). 10.1103/PhysRev.94. 1111
54. D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Gyorffy, and G. M. Stocks, Phys. Rev. Lett. 56, 2088 (1986). 10.1103/PhysRevLett.56.2088
55. D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Gyorffy, and G. M. Stocks, Phys. Rev. B 41, 9701 (1990). 10.1103/PhysRevB.41.9701
56. A. J. Pindor, J. B. Staunton, G. M. Stocks, and H. Winter, J. Phys. F: Met. Phys. 13, 979 (1983). 10.1088/0305-4608/13/5/012
57. J. B. Staunton, B. L. Györffy, A. J. Pindor, G. M. Stocks, and H. Winter, J. Phys. F: Met. Phys. 15, 1387 (1985). 10.1088/0305-4608/15/6/019
58. F. J. Pinski, J. B. Staunton, B. L. Györffy, D. D. Johnson, and G. M. Stocks, Phys. Rev. Lett. 56, 2096 (1986). 10.1103/PhysRevLett.56.2096
59. D. D. Johnson, F. J. Pinski, J. B. Staunton, B. L. Györffy, and G. M. Stocks, in Physical Metallurgy of Controlled Expansion INVAR-type Alloys, edited by, K. Russell, and, D. Smith, (The Minerals, Metals, and Materials Society, Warrendale, PA, 1989), pp. 3-24.
60. J. B. Staunton, D. D. Johnson, and F. J. Pinski, Phys. Rev. Lett. 65, 1259 (1990). 10.1103/PhysRevLett.65.1259
61. D. D. Johnson and W. A. Shelton, in The INVAR Effect-A Centennial Symposium, edited by, J. Wittenauer, (The Minerals, Metals, and Materials Society, Warrendale, PA, 1997), pp. 63-74.
62. V. Crisan, P. Entel, H. Ebert, H. Akai, D. D. Johnson, and J. B. Staunton, Phys. Rev. B 66, 014416 (2002). 10.1103/PhysRevB.66.014416
63. D. D. Johnson and F. J. Pinski, Phys. Rev. B 48, 11553 (1993). 10.1103/PhysRevB.48.11553
64. D. D. Johnson, A. Alam, and A. V. Smirnov, MECCA: Multiple-Scattering Electronic-Structure Calculations for Complex Alloys (KKR-CPA Program, ver. 1.9) (University of Illinois, Illinois, 2008).
65. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972). 10.1088/0022-3719/5/13/012
66. D. D. Koelling and B. N. Harmon, J. Phys. C 10, 3107 (1977). 10.1088/0022-3719/10/16/019
67. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
68. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
69. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
70. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
71. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
72. O. K. Andersen, LMTO Package Stuttgart, Max-Planck-Institut Stuttgart webpages (http://www.fkf.mpg.de/andersen/).
73. O. Kubaschewski and W. A. Dench, Acta Metall. 3, 339 (1955). 10.1016/0001-6160(55)90038-9
74. O. Kubaschewski and G. Heymer, Trans. Faraday Soc. 56, 473 (1960). 10.1039/tf9605600473
75. Smithells Metals Reference Book, 6th ed., edited by, E. Brandes, (Butterworths, London, 1983).
76. W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys (Pergamon, New York, 1958).
77. R. Benedek, A. van de Walle, S. S. A. Gerstl, M. D. Asta, D. N. Seidman, and C. Woodward, Phys. Rev. B 71, 094201 (2005). 10.1103/PhysRevB.71.094201
78. C. Colinet, A. Bessoud, and A. Pasturel, J. Phys. F: Met. Phys. 18, 903 (1988). 10.1088/0305-4608/18/5/010
79. T. Hong, T. J. Watson-Yang, X.-Q. Guo, A. J. Freeman, T. Oguchi, and J.-h. Xu, Phys. Rev. B 43, 1940 (1991). 10.1103/PhysRevB.43.1940
80. M. J. Mehl, Phys. Rev. B 47, 2493 (1993). 10.1103/PhysRevB.47.2493
81. O. Yifang, Z. Bangwei, L. Shuzhi, and J. Zhanpeng, Z. Phys. B: Condens. Matter 101, 161 (1996). 10.1007/s002570050195
82. R. E. Watson and M. Weinert, Phys. Rev. B 58, 5981 (1998). 10.1103/PhysRevB.58.5981
83. R. R. Zope and Y. Mishin, Phys. Rev. B 68, 024102 (2003). 10.1103/PhysRevB.68.024102
84. N. A. Zarkevich and D. D. Johnson, Phys. Rev. Lett. 92, 255702 (2004). 10.1103/PhysRevLett.92.255702
85. D. D. Johnson and M. D. Asta, Comput. Mater. Sci. 8, 54 (1997). 10.1016/S0927-0256(97)00016-5
86. J. W. D. Connolly and A. R. Williams, Phys. Rev. B 27, 5169 (1983). 10.1103/PhysRevB.27.5169
87. D. De Fontaine, Solid State Phys. 47, 33 (1994). 10.1016/S0081-1947(08) 60639-6
88. A. Zunger, in Statics and Dynamics of Alloy Phase Transformations, NATO ASI Series Vol. 319, edited by, P. Turchi, and, A. Gonis, (Plenum, New York, 1994), p. 361.
89. D. D. Johnson, in Encyclopedia of Materials: Science & Technology, edited by, K. H. J. Buschow, (Elsevier, New York, 2001).
90. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A 128, 334 (1984). 10.1016/0378-4371(84)90096-7
91. J. M. Sanchez, Phys. Rev. B 48, 14013 (1993). 10.1103/PhysRevB.48.14013
92. A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990). 10.1103/PhysRevLett.65.353
93. S.-H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B 42, 9622 (1990). 10.1103/PhysRevB.42.9622
94. M. H. F. Sluiter and Y. Kawazoe, Europhys. Lett. 57, 526 (2002). 10.1209/epl/i2002-00493-3
95. C. Wolverton, Acta Mater. 49, 3129 (2001). 10.1016/S1359-6454(01)00229-4
96. S. Sun, C. B. Murray, D. Weller, L. Folks, and A. Moser, Science 287, 1989 (2000). 10.1126/science.287.5460.1989
97. G. Brown, B. Kraczek, A. Janotti, T. C. Schulthess, G. M. Stocks, and D. D. Johnson, Phys. Rev. B 68, 052405 (2003). 10.1103/PhysRevB.68.052405
98. Y. Le Bouar, A. Loiseau, A. Finel, and F. Ducastelle, Phys. Rev. B 61, 3317 (2000). 10.1103/PhysRevB.61.3317
99. R. Hultgren, P. D. Desai, D. T. Hawkins, M. Gleiser, and K. K. Kelley, Selected Values of Thermodynamic Properties of Binary Alloys (American Society for Metals, Metals Park, OH, 1973).
100. J. P. Cyr, J. Dellacherie, and D. Balesdent, J. Chem. Eng. Data 26, 174 (1981). 10.1021/je00024a025
101. F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion in Metals: Transition Metal Alloys (North-Holland, New York, 1988), Vol. 19.
102. P. Franke, D. Neushütz, and Scientific Group Thermodata Europe (SGTE), Landolt-Börnstein: Group IV, 19B: Binary Systems, Vol. 19B2 (Springer, Berlin, 2007).
103. M. J. Mehl (private communication).
104. O. J. Kleppa, J. Phase Equilib. 15, 240 (1994). 10.1007/BF02669214
105. Q. Guo and O. J. Kleppa, J. Alloys Compd. 321, 169 (2001). 10.1016/S0925-8388(01)00956-2
106. S. V. Meschel and O. J. Kleppa, J. Alloys Compd. 350, 205 (2003). 10.1016/S0925-8388(02)00983-0
107. B. van Laar, J. Phys. France 25, 600 (1964). 10.1051/jphys: 01964002505060001
108. A. Kashyap, K. B. Garg, A. K. Solanki, T. Nautiyal, and S. Auluck, Phys. Rev. B 60, 2262 (1999). 10.1103/PhysRevB.60.2262
109. F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy, Phys. Rev. Lett. 66, 766 (1991). 10.1103/PhysRevLett.66.766
110. N. I. Vlasova, G. S. Kandaurova, and N. N. Shchegoleva, J. Magn. Magn. Mater. 222, 138 (2000). 10.1016/S0304-8853(00)00506-0
111. C. Leroux, M. C. Cadeville, V. Pierron-Bohnes, G. Inden, and F. Hinz, J. Phys. F: Met. Phys. 18, 2033 (1988). 10.1088/0305-4608/18/9/021
112. W. Trzebiatowski, H. Ploszek, and J. Lobzowski, Anal. Chem. 19, 93 (1947). 10.1021/ac60002a006
113. S.-V. Nagender Naidu, A. M. Sriramamurthy, P. Rama Rao, and T. B. Massalski, Anal. Chem. 2, 1353 (1990).
114. C. Jiang, C. Wolverton, J. Sofo, L.-Q. Chen, and Z.-K. Liu, Phys. Rev. B 69, 214202 (2004). 10.1103/PhysRevB.69.214202
115. N. A. Zarkevich, T. L. Tan, and D. D. Johnson, Phys. Rev. B 75, 104203 (2007). 10.1103/PhysRevB.75.104203
116. D. D. Johnson (unpublished).