Dirac P A M, 1929, Proc. R. Soc. Lond. Ser. A, 123, 714, 10.1098/rspa.1929.0094
10.1103/PhysRev.140.A1133
Kohn W, 1999, Rev. Mod. Phys., 71, 1253, 10.1103/RevModPhys.71.1253
Dreizler R M, 1990, Density Functional Theory, 10.1007/978-3-642-86105-5
Parr R G, 1989, Density-Functional Theory of Atoms and Molecules
Koch W, 2001, A Chemist's Guide to Density Functional Theory, 10.1002/3527600043
Martin R M, 2004, Electronic Structure: basic Theory and Practical Methods, 10.1017/CBO9780511805769
Perdew J P, 2001, Density Functional Theory and Its Application to Materials, CP577, 1, 10.1063/1.1390175
Perdew J P, 2004, J. Chem. Phys.
10.1103/PhysRevLett.45.566
Perdew J P, 1981, Phys. Rev., 23, 5048, 10.1103/PhysRevB.23.5048
Perdew J P, 1992, Phys. Rev., 45, 13244, 10.1103/PhysRevB.45.13244
Vosko S H, 1980, Can. J. Phys., 58, 1200, 10.1139/p80-159
10.1103/PhysRevLett.77.3865
Perdew J P, 1992, Phys. Rev., 46, 6671, 10.1103/PhysRevB.46.6671
Becke A D, 1988, Phys. Rev., 38, 3098, 10.1103/PhysRevA.38.3098
Lee C, 1988, Phys. Rev., 37, 785, 10.1103/PhysRevB.37.785
10.1103/PhysRevLett.91.146401
10.1103/PhysRevB.66.165117
10.1103/PhysRevLett.76.102
10.1103/PhysRevLett.77.2029
10.1103/PhysRevLett.91.126402
10.1103/PhysRevLett.92.246401
10.1103/PhysRevLett.80.4153
10.1103/PhysRevLett.82.2123
10.1103/PhysRevLett.85.3862
10.1103/PhysRevB.66.214110
10.1016/S0039-6028(02)02209-4
Stephens P J, 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001
Pacchioni G, 2000, Phys. Rev., 63, 054102, 10.1103/PhysRevB.63.054102
10.1103/PhysRevB.62.12589
10.1103/PhysRevB.64.235411
10.1103/PhysRevB.68.073401
Gajdo? M, 2004, J. Phys.: Condens. Matter, 16, 1141, 10.1088/0953-8984/16/8/001
10.1016/S0039-6028(03)00307-8
10.1103/PhysRevB.69.161401
Hamann D R, 1989, Phys. Rev., 40, 2980, 10.1103/PhysRevB.40.2980
Troullier N, 1991, Phys. Rev., 43, 1993, 10.1103/PhysRevB.43.1993
Vanderbilt D, 1990, Phys. Rev., 41, 7892, 10.1103/PhysRevB.41.7892
10.1016/S0010-4655(98)00201-X
10.1103/PhysRevLett.48.1425
Kresse G, 1999, Phys. Rev., 59, 1758, 10.1103/PhysRevB.59.1758
Feibelman P J, 1987, Phys. Rev., 35, 2626, 10.1103/PhysRevB.35.2626
Louie S G, 1982, Phys. Rev., 26, 1738, 10.1103/PhysRevB.26.1738
Habas M-P, 1998, J. Phys. Condens. Matter, 10, 6897, 10.1088/0953-8984/10/31/008
10.1103/PhysRevB.60.14132
10.1002/(SICI)1521-3951(200001)217:1<219::AID-PSSB219>3.0.CO;2-V
Fuchs M, 1998, Phys. Rev., 57, 2134, 10.1103/PhysRevB.57.2134
10.1103/PhysRevB.57.10340
Wu C J, 1995, Phys. Rev., 52, 11784, 10.1103/PhysRevB.52.11784
Mehl M J, 1993, Phys. Rev., 47, 2493, 10.1103/PhysRevB.47.2493
Birch F, 1978, J. Geophys. Res., 83, 1257, 10.1029/JB083iB03p01257
Feibelman P J, 1991, Phys. Rev., 44, 3916, 10.1103/PhysRevB.44.3916
Blöchl P E, 1994, Phys. Rev., 49, 16223, 10.1103/PhysRevB.49.16223
Payne M C, 1992, Rev. Mod. Phys., 64, 3865, 10.1103/RevModPhys.64.1045
10.1103/PhysRevB.68.064204
Kresse G, 1993, Phys. Rev., 47, 558, 10.1103/PhysRevB.47.558
Kresse G, 1994, Phys. Rev., 49, 14251, 10.1103/PhysRevB.49.14251
10.1016/0927-0256(96)00008-0
Kresse G, 1996, Phys. Rev., 54, 11169, 10.1103/PhysRevB.54.11169
Kresse G, 1994, J. Phys.: Condens. Matter, 6, 8245, 10.1088/0953-8984/6/40/015
Rappe A M, 1990, Phys. Rev., 41, 1227, 10.1103/PhysRevB.41.1227
Soler J M, 2002, J. Phys.: Condens. Matter, 14, 2745, 10.1088/0953-8984/14/11/302
Nelson J S, 1995, Phys. Rev., 52, 9354, 10.1103/PhysRevB.52.9354
10.1016/j.susc.2003.10.027
10.1103/PhysRevB.68.184103
Korhonen T, 1995, Phys. Rev., 51, 9526, 10.1103/PhysRevB.51.9526
Schäfer H E, 1987, Phys. Status Solidi/, 102, 47, 10.1002/pssa.2211020104
10.1103/PhysRevB.67.214103
Blöchl P E, 1994, Phys. Rev., 50, 17953, 10.1103/PhysRevB.50.17953
10.1016/S0039-6028(03)00565-X
10.1103/PhysRevLett.91.206104
10.1103/PhysRevLett.55.2471
Sprik M, 2000, J. Phys.: Condens. Matter, 12, 161, 10.1088/0953-8984/12/8A/318
Tuckerman M E, 2002, J. Phys.: Condens. Matter, 14, R1297, 10.1088/0953-8984/14/50/202
10.1016/S0039-6028(01)01551-5
Drabold D A, 2004, Noncrystalline Materials for Optoelectronics (Bucharest, 2004)
10.1016/S1359-0286(02)00011-6
10.1103/PhysRevE.66.025401
Anta J A, 1999, J. Phys.: Condens. Matter, 11, 6099, 10.1088/0953-8984/11/32/302
10.1103/PhysRevLett.72.1124
Asthagiri D, 2003, Phys. Rev., 86, 41505-1-7
Allen M P, 1989, Computer Simulation of Liquids
Leung K, 2004, J. Am. Chem. Soc., 126, 344, 10.1021/ja036267q
10.1016/j.commatsci.2003.06.006
Kuo I-F W, 2004, J. Phys. Chem., 108, 12990, 10.1021/jp047788i
10.1103/PhysRevLett.69.1982
Makov G, 1995, Phys. Rev., 51, 4014, 10.1103/PhysRevB.51.4014
10.1103/PhysRevLett.84.1942
Neugebauer J, 1992, Phys. Rev., 46, 16067, 10.1103/PhysRevB.46.16067
10.1103/PhysRevB.59.12301
10.1103/PhysRevB.64.125403
Boettger J C, 1994, Phys. Rev., 49, 16798, 10.1103/PhysRevB.49.16798
10.1103/PhysRevLett.82.799