Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Computational Materials Science - Tập 6 Số 1 - Trang 15-50 - 1996
Georg Kresse1, J. Furthmüller2
1Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstraβe S-10, A-1040 Wien, Austria
2Institut für Festkörpertheorie und Theoretische Optik, Friedrich‐Schiller‐Universität Jena, Max‐Wien‐Platz 1, D‐07743 Jena, Germany

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Tài liệu tham khảo

Kohn, 1965, Phys. Rev., A 140, 1133, 10.1103/PhysRev.140.A1133

Feynman, 1939, Phys. Rev., 56, 340, 10.1103/PhysRev.56.340

Car, 1985, Phys. Rev. Lett., 55, 2471, 10.1103/PhysRevLett.55.2471

Pastore, 1991, Phys. Rev., A 44, 6334, 10.1103/PhysRevA.44.6334

Kleinman, 1982, Phys. Rev. Lett., 48, 1425, 10.1103/PhysRevLett.48.1425

Payne, 1986, Phys. Rev. Lett., B 56, 2656, 10.1103/PhysRevLett.56.2656

Tassone, 1994, Phys. Rev., B 50, 10561, 10.1103/PhysRevB.50.10561

Williams, 1987, Bull. Am. Phys. Soc., B 32, 562

Qian, 1990, Phys. Rev. Lett., 64, 1146, 10.1103/PhysRevLett.64.1146

Teter, 1989, Phys. Rev., B 40, 12255, 10.1103/PhysRevB.40.12255

Stich, 1989, Phys. Rev., B 39, 4997, 10.1103/PhysRevB.39.4997

Gillan, 1989, J. Phys.: Condens. Matter, 1, 689, 10.1088/0953-8984/1/4/005

Arias, 1992, Phys. Rev. Lett., 69, 1077, 10.1103/PhysRevLett.69.1077

Kresse, 1993, Phys. Rev., B 47, RC558, 10.1103/PhysRevB.47.558

Kresse, 1993, Phys. Rev., B 48, 13115, 10.1103/PhysRevB.48.13115

Kresse, 1995, 192/193, 222

Kresse, 1994, Phys. Rev., B 49, 14251, 10.1103/PhysRevB.49.14251

Kresse, 1995

Furthmüller, 1994, Europhys. Lett., 28, 659, 10.1209/0295-5075/28/9/008

Furthmüller, 1996, Phys. Rev., B 53, 7334, 10.1103/PhysRevB.53.7334

Furthmüller, 1995, Phys. Rev. Lett., 74, 5084, 10.1103/PhysRevLett.74.5084

Eichler, 1996, Surf. Sci., 346, 300, 10.1016/0039-6028(95)00906-X

Kresse, 1995, Europhys. Lett., 32, 729, 10.1209/0295-5075/32/9/005

Broyden, 1965, Math. Comput., 19, 577, 10.1090/S0025-5718-1965-0198670-6

Pulay, 1980, Chem. Phys. Lett., 73, 393, 10.1016/0009-2614(80)80396-4

Vanderbilt, 1990, Phys. Rev., B 41, 7892, 10.1103/PhysRevB.41.7892

Laasonen, 1992, Phys. Rev., B 47, 10142

Kresse, 1993

Kresse, 1994, J. Phys.: Condens. Matter, 6, 8245, 10.1088/0953-8984/6/40/015

Mermin, 1965, Phys. Rev., A 137, 1441, 10.1103/PhysRev.137.A1441

Jones, 1989, Rev. Mod. Phys., 61, 689, 10.1103/RevModPhys.61.689

Weinert, 1992, Phys. Rev. B., 45, 13709, 10.1103/PhysRevB.45.13709

Wentzcovitch, 1992, Phys. Rev, B 45, 11372, 10.1103/PhysRevB.45.11372

Fu, 1983, Phys. Rev., B 28, 5480, 10.1103/PhysRevB.28.5480

Baldereschi, 1973, Phys. Rev., B 7, 5212, 10.1103/PhysRevB.7.5212

Chadi, 1973, Phys. Rev., B 8, 5747, 10.1103/PhysRevB.8.5747

Monkhorst, 1976, Phys. Rev., B 13, 5188, 10.1103/PhysRevB.13.5188

Jepsen, 1971, Solid State Commun., 9, 1763, 10.1016/0038-1098(71)90313-9

Blöchl, 1994, Phys. Rev., B 49, 16223, 10.1103/PhysRevB.49.16223

De Vita, 1991, J. Phys.: Condens. Matter, 3, 6225, 10.1088/0953-8984/3/33/002

De Vita, 1992

A. De Vita and M.J. Gillan, preprint (Aug. 1992).

Methfessel, 1989, Phys. Rev., B 40, 3616, 10.1103/PhysRevB.40.3616

Harris, 1985, Phys. Rev., B 31, 1770, 10.1103/PhysRevB.31.1770

Foulkes, 1987

Foulkes, 1989, Phys. Rev., B 39, 12520, 10.1103/PhysRevB.39.12520

Pulay, 1977

Pulay, 1969, Mol. Phys., 17, 197, 10.1080/00268976900100941

Goedecker, 1992, Phys. Rev, B 45, 1597, 10.1103/PhysRevB.45.1597

Wood, 1985, J. Phys. A: Math. Gen., 18, 1343, 10.1088/0305-4470/18/9/018

Bylander, 1990, Phys. Rev., B 42, 1394, 10.1103/PhysRevB.42.1394

Parlett, 1980

Furthmüller, 1991

Davidson, 1983, Vol. 113, 95

Davidson, 1978, 49

J. Comput. Phys. 17, 87.

Liu, 1978, 49

Press, 1986

Polak, 1971

Lanczos, 1950, J. Res. Nat. Bur. Stand., 45, 255, 10.6028/jres.045.026

P.E. Blöchl and R.M. Martin, private communication.

Arias, 1992, Phys Rev., B 45, 1538, 10.1103/PhysRevB.45.1538

King-Smith, 1991, Phys. Rev., B 44, 13063, 10.1103/PhysRevB.44.13063

Johnson, 1988, Phys. Rev., B 38, 12087

Srivastava, 1984, J. Phys., A 17, L317

Blügel, 1988

Vanderbilt, 1984, Phys. Rev., B 30, 6118, 10.1103/PhysRevB.30.6118

Kerker, 1981, Phys. Rev., B 23, 3082, 10.1103/PhysRevB.23.3082

Yamamoto, 1992, Phys. Rev., B 46, 13596, 10.1103/PhysRevB.46.13596

Grumbach, 1994, J. Phys.: Condens. Matter, 1, 1999, 10.1088/0953-8984/6/10/017

Akai, 1985, J. Phys., C 18, 2455

Blöchl, 1994, Phys. Rev., B 50, 17953, 10.1103/PhysRevB.50.17953