Atomic-scale computational materials science

Acta Materialia

Volumn 48, Issue 1, 2000, Pages 71-92

  Hafner, J ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MATHEMATICAL MODELS; MECHANICS; PROBLEM SOLVING; QUANTUM THEORY;

ATOMIC SCALE; COMPUTATIONAL MATERIALS SCIENCE; QUANTUM MECHANICAL CONCEPT;

MATERIALS SCIENCE;

EID: 0033894303     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-6454(99)00288-8     Document Type: Article

References (179)

1. Ceperley D.M., Kalos M.H. Binder K. Monte Carlo Methods in Statistical Physics. 1986;145 Springer, Berlin.
2. Nithingale M.P., Umrigar M.C. Quantum Monte Carlo Methods in Physics and Chemistry. 1998;Kluwer Academic, New York.
3. Ceperley D.M., Alder B.J. Phys. Rev. Lett. 45:1980;566.
4. Foulkes W.M., Nekovee M., Gaudoin R.L., Stedman M.L., Needs R.J., Hood R.Q., Rajagopal G., Towler M.D., Kent P.R.C., Lee Y., Leung W.K., Porter A.R., Breuer S.J. Allan R.J., Guest M.F., Simpson A.D., Hentys D.S., Nicole A.D. High Performance Computing. 1988;Plenum Press, New York.
5. Dovesi R., Roetti C., Freyria-Fava C., Apra E., Saunders V.R., Harrison N.M. Phil. Trans. R. Soc. Lond. A341:1992;203.
6. Hohenberg P., Kohn W. Phys. Rev. B136:1964;864.
7. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
8. von Barth U., Hedin L. J. Phys. C: Solid St. Phys. 5:1972;1629.
9. Perdew J.P., Zunger A. Phys. Rev. B23:1981;5075.
10. Vosko S.H., Wilks L., Nusair M. Can. J. Phys. 58:1980;1200.
11. White R.M. Quantum Theory of Magnetism. 1983;Springer, Berlin.
12. Hult E., Andersson Y., Lundqvist B.I. Phys. Rev. Lett. 77:1996;2029.
13. Andersson Y., Langreth D.C., Lundqvist B.I. Phys. Rev. Lett. 76:1996;102.
14. Kohn W., Meir Y., Makarov D.E. Phys. Rev. Lett. 80:1998;4153.
15. Perdew J.P. Phys. Rev. B33:1986;8822.
16. Becke A.D. Phys. Rev. A38:1988;3098.
17. Perdew J.P., Chevary A., Vosko S.H., Jackson K.A., Pedersen M.R., Singh D.J., Fiolhais C. Phys. Rev. B46:1992;6671.
18. Perdew J.P., Wang Y. Phys. Rev. B45:1992;13244.
19. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
20. Kresse G., Furthmüller J., Hafner J. Phys. Rev. B50:1994;13181.
21. Seifert K., Hafner J., Kresse G. J. Phys.: Condens. Matter. 7:1995;3683.
22. Leung T.C., Chan T.C., Harmon B.N. Phys. Rev. B44:1991;2923.
23. Asada T., Terakura K. Phys. Rev. B47:1993;15992.
24. Eder M., Moroni E.G., Hafner J. Surf. Sci. Lett. 243:1999;244.
25. Eder, M., Moroni, E. G. and Hafner, J., Phys. Rev. B. in press.
26. Perez-Jorda J.M., Becke A.D. Chem. Phys. Lett. 233:1995;134.
27. Kern, G. and Hafner, J., Unpublished.
28. Perdew J.P., Zunger A. Phys. Rev. B23:1991;5048.
29. Bylander D.M., Kleinman L. Phys. Rev. Lett. 74:1995;3660.
30. Grabo T., Gross E.K.U. Chem. Phys. Lett. 240:1995;141.
31. Anisimov V.I., Aryasetiawan F., Lichtenstein A.I. J. Phys.: Condens. Matter. 9:1997;767.
32. Gross E.K.U., Dobson J.F., Petersilka M. Nalejawski R.F. Density Functional Theory. Topics in Current Chemistry. Vol. 181:1996;81 Springer, Berlin.
33. Petersilka M., Gossmann U.J., Gross E.K.U. Phys. Rev. Lett. 76:1996;1212.
34. Pisani C., Dovesi R., Roetti C. Hartree-Fock Ab-initio Treatment of Crystalline Systems. Lecture Notes in Chemistry. Vol. 48:1988;Springer, Berlin.
35. Ordejon P., Artacho E., Soler J.M. Phys. Rev. B53:1996;10441.
36. Sanchez-Portal D., Ordejon P., Artacho E., Soler J.M. Int. J. Quant. Chem. 65:1997;453.
37. Andersen O.K., Jepsen O., Glötzel D. Bassani F., Fumi F., Tosi M. Highlights of Condensed Matter Theory. 1985;59 North-Holland, Amsterdam.
38. Wimmer E., Krakauer H., Weinert M., Freeman A.J. Phys. Rev. B24:1981;864.
39. Singh D.J. Pseudopotentials and the LAPW Method. 1994;Kluwer Academic, Norwell.
40. Schwarz K., Blaha P. Pisani C. Quantum Mechanical Calculations of Properties of Crystalline Materials. Lecture Notes in Chemistry. Vol. 67:1996;139 Springer, Berlin.
41. Skriver H.L. The LMTO Method. 1984;Springer, Berlin.
42. Di Pomponio A., Continenza A., Podloucky R., Vackar J. Phys. Rev. B53:1996;9505.
43. Andersen O.K. Phys. Rev. B12:1975;3060.
44. Turek I., Šob M., Kudrnovsky J., Drchal V., Weinberger P. Electronic Structure of Disordered Alloys, Surfaces and Interfaces. 1997;Kluwer Academic, Boston.
45. Andersen O.K., Jepsen O., Šob M. Yussouf M. Electronic Band Structure and its Applications. 1987;1 Springer, Berlin.
46. Pulay P. Molec. Phys. 17:1969;197.
47. Heine V. Solid State Physics. Vol. 24:1970;Academic Press, New York. pp. 1 and 247.
48. Hafner J. From Hamiltonians to PhaseDiagrams. 1987;Springer, Berlin.
49. Bachelet G.B., Hamann D.R., Schlüter M. Phys. Rev. B26:1982;4199.
50. Rappe A.M., Joannopoulos J.D. Meyer M., Pontikis V. Computer Simulation in Materials Sciences. 1999;409 Kluwer Academic, Boston.
51. Lin J.S., Qteish A., Payne M.C., Heine V. Phys. Rev. B47:1993;4174.
52. Vanderbilt D. Phys. Rev. B32:1985;8412.
53. Vanderbilt D. Phys. Rev. B41:1990;7892.
54. Kresse G., Hafner J. J. Phys.: Condens. Matter. 6:1994;8245.
55. Holzwarth N.A.W., Matthews G.E., Dumring R.B., Tackett A.R., Zeng Y. Phys. Rev. B55:1997;2005.
56. Blöchl P.E. Phys. Rev. B50:1994;17953.
57. Kresse G., Joubert D. Phys. Rev. B59:1999;1758.
58. Moroni E.G., Kresse G., Furthmüller J., Hafner J. Phys. Rev. B56:1997;15629.
59. Press W., Flannery B.P., Teukorsky S.A., Vetterling W.T. Numerical Recipes: The Art of Scientific Computing. 1986;Cambridge University Press, Cambridge.
60. Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.
61. Payne M., Teter D., Allan D., Arias T., Joannopoulos J. Rev. mod. Phys. 64:1992;1045.
62. Stich J., Car R., Parrinello M., Baroni S. Phys. Rev. B39:1989;4997.
63. Kresse G., Hafner J. Phys. Rev. B49:1994;14251.
64. Kresse G., Hafner J. Phys. Rev. B47:1993;588.
65. Wood, D. M. and Zunger, A., J. Phys. A: Math. Gen., 1985, 18, 1343.
66. Kresse G., Furthmüller J. Phys. Rev. B54:1996;11169.
67. Kresse G., Furthmüller J. Comp. Mat. Sci. 6:1996;15.
68. Goedecker, S., Rev. mod. Phys., 1999, 71, 1085.
69. Ismail-Beigi S., Arias T. Phys. Rev. B57:1998;11923.
70. Goedecker S., Teter M. Phys. Rev. B51:1995;9455.
71. Li X.P., Nunes R., Vanderbilt D. Phys. Rev. B47:1993;10891.
72. Ordejon P., Drabold D., Grumbach M., Martin R.M. Phys. Rev. B48:1993;14646.
73. Fahy S., Wang X.W., Louie S.G. Phys. Rev. Lett. 61:1988;1631.
74. Fahy S., Wang X.W., Louie S.G. Phys. Rev. B42:1990;3503.
75. Li X.P., Ceperley D.M., Martin R. Phys. Rev. B44:1991;10929.
76. Ceperley D.M., Alder B.J. Phys. Rev. B36:1987;2092.
77. Wang X.W., Fahy S., Louie S.G. Phys. Rev. Lett. 65:1990;2414.
78. Blöchl P.E., Parrinello M. Phys. Rev. B45:1992;9413.
79. de Wijs G.A., Kresse G., Vočadlo L., Dobson D., Alfè D., Gillan M.J., Price G.D. Nature. 392:1998;805.
80. Wang C.Z., Chan C.T., Ho K.M. Phys. Rev. B39:1989;8586.
81. Winn M.D., Rassinger M., Hafner J. Phys. Rev. B55:1997;5364.
82. Galli G., Mauri F. Phys. Rev. Lett. 73:1994;1994.
83. Ajayan P., Ravikumar V., Charlier C. Phys. Rev. Lett. 81:1998;1437.
84. Goringe C., Hernandez E., Gillan M., Bush I. Comp. Phys. Commun. 102:1997;1.
85. Bichara C., Pellegatti A., Gaspard J.R. Phys. Rev. B49:1994;6581.
86. Krajčí M., Hafner J. Phys. Rev. Lett. 74:1995;5100.
87. Stampfl, C., Kreuzer, H. J., Payne, S. H., Pfnür, H. and Scheffler, M., Phys. Rev. Lett., 1999, 83, 2993.
88. Hafner J. Mater. Sci. Engng A. 178:1994;1.
89. Hafner J. Cotrell A., Pettifor D.G. Electron Theory of Alloy Design. 1992;47 The Institute of Materials, London.
90. Moriarty J.A. Nieminen R.M., Puska M.J., Manninen M.J. Many-Atom Interactions in Solids. 1990;158 Springer, Berlin.
91. Pettifor D.G. Phys. Rev. Lett. 63:1989;2480.
92. Pettifor D.G. Bonding and Structure of Molecules and Solids. 1995;Clarendon Press, Oxford.
93. Hausleitner Ch., Hafner J. Phys. Rev. B45:1992;115.
94. Pettifor D.G., Aoki M. Phil. Trans. R. Soc. Lond. A334:1991;439.
95. Aoki M. Phys. Rev. Lett. 71:1993;3842.
96. Horsfield A., Bratkovsky A., Pettifor D.G., Aoki M. Phys. Rev. B53:1996;1656.
97. Kreuch G., Hafner J. Phys. Rev. B55:1997;8304.
98. Heine V., Haydock R., Kelly M.J. Solid State Phys. Vol. 35:1981;Academic Press, New York.
99. Daw M.S., Baskes M.I. Phys. Rev. Lett. 50:1983;1285.
100. Jacobsen K.W., Nørskov J.K., Puska M.J. Phys. Rev. B35:1987;7423.
101. Chetty N., Stokbro K., Jacobsen D.W., Nørskov J.K. Phys. Rev. B46:1992;3798.
102. Finnis M.W., Sinclair J.C. Phil. Mag. A. 50:1984;45.
103. Ercolessi E., Tosatti E., Parrinello M. Phys. Rev. Lett. 57:1986;719.
104. Zhou S., Beazley D., Lomdahl P., Holian B. Phys. Rev. Lett. 78:1997;479.
105. Mao H.K., Hemley R.J. Rev. mod. Phys. 66:1994;671.
106. Mazin I.I., Hemley R.J., Goncharov A.F., Hanfland M., Mao H.K. Phys. Rev. Lett. 78:1997;1066.
107. Gross A., Scheffler M. Phys. Rev. B57:1998;2493.
108. Benderskii V.A., Makarov D.E., Wight C.A. Adv. chem. Phys. 88:1994;1.
109. Feynman R.P., Hibbs A.R. Quantum Mechanics and Path Integrals. 1965;McGraw-Hill, New York.
110. Ceperley C.M. Rev. mod. Phys. 67:1995;279.
111. Chandler D. Hansen J.P., Levesque D., Zinn-Justin J. Liquids, Freezing, and Glass Transition. 1991;Elsevier, Amsterdam.
112. Schulman L.S. Techniques and Applications of Path Integrations. 1981;Wiley, New York.
113. Marx D., Parrinello M. Z. Phys. B95:1994;143.
114. Marx D., Parrinello M. J. chem. Phys. 104:1996;4077.
115. Kroes G.J., Baerends E.J., Mowrey R.C. Phys. Rev. Lett. 78:1997;3583.
116. Brenig W., Brunner T., Gross A., Russ R. Z. Phys. B93:1993;91.
117. Gross A., Wilke S., Scheffler M. Phys. Rev. Lett. 75:1995;2718.
118. Voter A.F. Phys. Rev. Lett. 78:1997;3908.
119. Hansen J.P. Binder K. Monte Carlo Methods in Statistical Physics and Chemistry. 1986;Springer, Berlin.
120. Barkema G.T., Mousseau N. Phys. Rev. Lett. 77:1996;4358.
121. Barkema G.T., Mousseau N. Phys. Rev. B57:1998;2419.
122. Barkema G.T., Mousseau N. Phys. Rev. Lett. 81:1998;1865.
123. Sluiter M., de Fontaine D., Guo X.Q., Podloucky R., Freeman A.J. Phys. Rev. B42:1990;10460.
124. Guo X.Q., Podloucky R., Freeman A.J. J. Mater. Res. 6:1991;324.
125. Wolf W., Podloucky R., Rogl P. Mater. Res. Soc. Symp. 364:1995;1005.
126. Ding, J. J., Schweiger, H., Wolf, W., Rogl, P., Vogtenhuber, D. and Podloucky, R., Proc. TMS Conf., San Diego, in press.
127. Antretter T., Fischer F.D. Comput. Mater. Sci. 7:1996;247.
128. Wolf, W., Podloucky, R., Antretter, T. and Fischer, F. D., Phil. Mag. B, 1999, B79, 839.
129. de Vita A., Galli G., Canning A., Car R. Nature. 379:1996;523.
130. Kern G., Hafner J. Phys. Rev. B58:1998;13167.
131. Kern G., Kresse G., Hafner J. Phys. Rev. B59:1999;8551.
132. Entel P., Hoffmann E., Clossen M., Kadau K., Schröter M., Meyer R., Herper H.C., Yang M.S. Wittenauer J. The Invar Effect. 1997;87 The Minerals, Metals and Materials Society, London.
133. Entel P., Herper H.C., Schröter M., Hoffmann E., Kadau K., Meyer R. Inoue K., Mukherjee K., Otsuka K., Chen H. Displacive Phase Transformations and Their Applications in Materials Engineering. 1998;319 The Minerals, Metals and Materials Society, London.
134. Herper, H. C., Hoffmann, D. and Entel, P., Phys. Rev. B, 1999, B60, 3839.
135. Shechtman D., Blech I., Gratias D., Cahn J.W. Phys. Rev. Lett. 53:1984;1951.
136. Levine D., Steinhardt P. Phys. Rev. Lett. 53:1984;2477.
137. Stadnik Z.M. Physical Properties of Quasicrystals. 1998;Springer, Berlin.
138. Hausleitner Ch., Hafner J. Phys. Rev. B45:1992;115.
139. Hausleitner Ch., Hafner J. Phys. Rev. B45:1992;128.
140. Hausleitner Ch., Hafner J. Phys. Rev. B47:1993;5689.
141. Hafner J., Tegze M., Becker Ch. Phys. Rev. B49:1994;285.
142. Asada T., Blügel S. Phys. Rev. Lett. 79:1997;507.
143. Moroni E.G., Kresse G., Hafner J. J. Phys.: Condens. Matter. 11:1999;L35.
144. Uiberacker C., Zabloudil J., Weinberger P., Szunyogh L., Sommers C. Phys. Rev. Lett. 82:1999;1289.
145. Baibich M.N., et al. Phys. Rev. Lett. 61:1988;2472.
146. Niklasson A.M.N., Johansson B., Nordström L. and. Phys. Rev. Lett. 82:1999;4544.
147. Hafner, R., Spišák, D., Lorenz, R. and Hafner, J., to be published.
148. Unguris J., Celotta R.J., Pierce D.T. Phys. Rev. Lett. 69:1992;1125.
149. Winkler, B., Z. Kristallogr., in press.
150. Demuth T., Jeanvoine Y., Hafner J., Ángyán J. J. Phys.: Condens. Matter. 11:1999;3833.
151. Teter D.M., Hemley R.J., Kresse G., Hafner J. Phys. Rev. Lett. 80:1998;2145.
152. Nusterer E., Blöchl P.E., Schwarz K. Chem. Phys. Lett. 253:1996;448.
153. Jeanvoine Y., Ángyán J., Kresse G., Hafner J. J. Phys. Chem. B. 102:1998;5573.
154. Demuth, T., Benco, L., Hafner, J. and Toulhoat, J. J. Phys. Chem. B, submitted.
155. Benco, L., Demuth, T., Hafner, J. and Hutschka, F., J. chem. Phys., submitted.
156. Kresse G., Hafner J. Phys. Rev. B55:1997;7539.
157. Kirchhoff F., Kresse G., Gillan M.J. Phys. Rev. B57:1998;10482.
158. Kresse G., Kirchhoff F., Gillan M.J. Phys. Rev. B59:1999;3501.
159. Winter R. Chang Y., Sommer F. Thermodynamics of Alloy Formation. 1997;143 The Minerals, Metals and Materials Society, London.
160. Seifert-Lorenz K., Hafner J. Phys. Rev. B59:1999;829.
161. Seifert-Lorenz K., Hafner J. Phys. Rev. B59:1999;843.
162. Marx D., Parrinello M. Science. 271:1996;179.
163. Benoit M., Bernasconi M., Focher P., Parrinello M. Phys. Rev. Lett. 76:1996;2934.
164. Sugihara, M., Meyer, H., Entel, P., Sakamoto, Y., Hafner, J. and Buss, V., Proceedings SHDS Conference, Duisburg, 1999. World Scientific, Singapore, in press.
165. Moroni E.G., Podloucky R., Hafner J. Phys. Rev. Lett. 81:1998;1969.
166. Stadler, R., Wolf, W., Vogtenhuber, D. and Podloucky, R., Phys. Rev., 1999, B60.
167. Gross A. Surf. Sci. Rep. 32:1998;291.
168. Eichler A., Gross A., Hafner J., Scheffler M. Phys. Rev. B59:1999;13297.
169. Liem S.Y., Kresse G., Clarke J.H.R. Surf. Sci. 415:1998;194.
170. Dong W., Letendu V., Sautet Ph., Kresse G., Hafner J. Surf. Sci. 877:1997;56.
171. Raybaud P., Hafner J., Kresse G., Toulhoat H. Phys. Rev. Lett. 80:1998;1481.
172. Dunphy J.C., Rose M., Behler S., Ogletree D.F., Salmeron M., Sautet Ph. Phys. Rev. B58:1988;R12705.
173. Briggs G.A.D., Fisher A.J. Surf. Sci. Rep. 33:1999;1.
174. Nielsen L.P., Besenbacher F., Stensgaard I., Laegsgaard E., Engdahl C., Stoltze P., Jacobsen K.W., Nørskov J.K. Phys. Rev. Lett. 71:1993;754.
175. Nielsen L.P., Besenbacher F., Stensgaard I., Laegsgaard E., Engdahl C., Stoltze P., Jacobsen K.W., Nørskov J.K. Science. 279:1996;1913.
176. Alavi A., Hu P., Deutsch Th., Silvestrelli P.L., Hutter J. Phys. Rev. Lett. 80:1998;3650.
177. Eichler A., Hafner J. Phys. Rev. B59:1999;5960.
178. Raybaud, P., Hafner, J., Kresse, G. and Toulhoat, H., Proc. Int. Symp. on Hydrotreatment and Hydrocracking of Oil Fragments, in press.
179. Cristol, S., Paul, J. F., Payen, E., Bougeard, D., Hutschka, F. and Hafner, J., Proc. Int. Symp. on Hydrotreatment and Hydrocracking of Oil Fragments, in press.