DOI: 10.1103/physrevb.54.11169. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

10.1103/physrevb.54.11169

Crossref journal-article

American Physical Society (APS)

Physical Review B (16)

Bibliography

Kresse, G., & FurthmÃ¼ller, J. (1996). Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set. Physical Review B, 54(16), 11169â11186.

Authors 2

G. Kresse (first)
J. Furthmüller (additional)

References 66 Referenced 105,245

10.1103/PhysRev.140.A1133 / Phys. Rev. by W. Kohn (1965)
10.1103/RevModPhys.61.689 / Rev. Mod. Phys. by R.O. Jones (1989)
10.1103/PhysRev.56.340 / Phys. Rev. by R.P. Feynman (1939)
10.1103/PhysRevB.41.7892 / Phys. Rev. B by D. Vanderbilt (1990)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by P.E. Blöchl (1994)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. by R. Car (1985)
10.1103/PhysRevLett.56.2656 / Phys. Rev. Lett. by M.C. Payne (1986)
10.1103/PhysRevB.50.10561 / Phys. Rev. B by F. Tassone (1994)
{'key': 'PhysRevB.54.11169Cc9R1', 'first-page': '562', 'volume': '32', 'author': 'A. Williams', 'year': '1987', 'journal-title': 'Bull. Am. Phys. Soc. B'} / Bull. Am. Phys. Soc. B by A. Williams (1987)
10.1103/PhysRevLett.64.1146 / Phys Rev. Lett. by M. Weinert (1990)
10.1103/PhysRevB.28.5462 / Phys. Rev. B by P.H. Dederichs (1983)
10.1088/0022-3719/18/12/009 / J. Phys. C by H. Akai (1985)
{'key': 'PhysRevB.54.11169Cc12R1', 'volume-title': 'Numerical Recipes', 'author': 'W.H. Press', 'year': '1986'} / Numerical Recipes by W.H. Press (1986)
{'key': 'PhysRevB.54.11169Cc13R1', 'volume-title': 'Computational Methods in Optimization', 'author': 'E. Polak', 'year': '1971'} / Computational Methods in Optimization by E. Polak (1971)
10.1103/PhysRevB.40.12255 / Phys. Rev. B by M.P. Teter (1989)
10.1103/PhysRevB.39.4997 / Phys Rev. B by I. Stich (1989)
10.1088/0953-8984/1/4/005 / J. Phys. Condens. Matter by M.J. Gillan (1989)
10.1103/PhysRevLett.69.1077 / Phys. Rev. Lett. by T.A. Arias (1992)
10.1088/0953-8984/6/10/017 / J. Phys. Condens. Matter by M.P. Grumbach (1994)
10.1103/PhysRevB.49.5828 / Phys. Rev. B by R.D. King-Smith (1994)
10.1103/PhysRevB.52.967 / Phys. Rev. B by J.M. Holender (1995)
10.1103/PhysRevLett.76.2077 / Phys. Rev. Lett. by I. Stich (1996)
10.1103/PhysRevB.47.558 / Phys. Rev. B by G. Kresse (1993)
10.1103/PhysRevB.48.13115 / Phys. Rev. B by G. Kresse (1993)
10.1103/PhysRevB.49.14251 / Phys. Rev. B by G. Kresse (1994)
10.1209/0295-5075/28/9/008 / Europhys. Lett. by J. Furthmüller (1994)
10.1103/PhysRevB.53.7334 / Phys. Rev. B by J. Furthmüller (1996)
10.1103/PhysRevLett.74.5084 / Phys. Rev. Lett. by J. Furthmüller (1995)
10.1016/0039-6028(95)00906-X / Surf. Sci. by A. Eichler (1996)
10.1209/0295-5075/32/9/005 / Europhys. Lett. by G. Kresse (1995)
10.1103/PhysRevB.47.10142 / Phys. Rev. B by K. Laasonen (1992)
10.1103/PhysRev.137.A1441 / Phys. Rev. by N.D. Mermin (1965)
10.1088/0953-8984/6/40/015 / J. Phys. Condens. Matter by G. Kresse (1994)
10.1016/0927-0256(94)00013-3 / Comput. Mat. Sci. by J.F. Annett (1995)
10.1103/PhysRevB.45.13709 / Phys. Rev. B by M. Weinert (1992)
10.1103/PhysRevB.45.11372 / Phys. Rev B by R.M. Wentzcovitch (1992)
10.1016/0038-1098(71)90313-9 / Solid State Commun. by O. Jepsen (1971)
10.1103/PhysRevB.49.16223 / Phys. Rev. B by P.E. Blöchl (1994)
10.1103/PhysRevB.28.5480 / Phys. Rev. B by C.-L. Fu (1983)
10.1103/PhysRevB.40.3616 / Phys. Rev. B by M. Methfessel (1989)
10.1088/0953-8984/3/33/002 / J. Phys. Condens. Matter by A. De Vita (1991)
10.1103/PhysRevB.31.1770 / Phys. Rev. B by J. Harris (1985)
10.1103/PhysRevB.39.12520 / Phys. Rev. B by W.M.C. Foulkes (1989)
{'key': 'PhysRevB.54.11169Cc46R1', 'volume-title': 'Modern Theoretical Chemistry', 'author': 'P. Pulay', 'year': '1977'} / Modern Theoretical Chemistry by P. Pulay (1977)
10.1103/PhysRevB.45.1597 / Phys. Rev. B by S. Goedecker (1992)
10.1103/PhysRevLett.50.1684 / Phys. Rev. Lett. by P. Bendt (1983)
10.1103/PhysRevB.48.4937 / Phys. Rev. B by M. Methfessel (1993)
{'key': 'PhysRevB.54.11169Cc49R1', 'volume-title': 'Methods in Computational Molecular Physics, Vol. 113 of NATO Advanced Study Institute, Series C: Mathematical and Physical Sciences', 'author': 'E.R. Davidson', 'year': '1983'} / Methods in Computational Molecular Physics, Vol. 113 of NATO Advanced Study Institute, Series C: Mathematical and Physical Sciences by E.R. Davidson (1983)
{'key': 'PhysRevB.54.11169Cc49R2', 'volume-title': 'Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods', 'year': '1978'} / Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods (1978)
{'key': 'PhysRevB.54.11169Cc50R1', 'volume-title': 'Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods', 'author': 'B. Liu'} / Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods by B. Liu
10.1103/PhysRevB.42.1394 / Phys. Rev. B by M. Bylander (1990)
{'key': 'PhysRevB.54.11169Cc52R1', 'volume-title': 'The Symmetric Eigenvalue Problem', 'author': 'B.N. Parlett', 'year': '1980'} / The Symmetric Eigenvalue Problem by B.N. Parlett (1980)
10.1016/0009-2614(80)80396-4 / Chem. Phys. Lett. by P. Pulay (1980)
10.1088/0305-4470/18/9/018 / J. Phys. A by D.M. Wood (1985)
10.1103/PhysRevB.45.1538 / Phys. Rev. B by T.A. Arias (1992)
10.1103/PhysRevB.44.13063 / Phys. Rev. B by R.D. King-Smith (1991)
10.1103/PhysRevB.25.4260 / Phys. Rev. B by J. Ihm (1982)
10.1103/PhysRevB.30.6118 / Phys. Rev. B by D. Vanderbilt (1984)
{'key': 'PhysRevB.54.11169Cc61R1', 'first-page': '12t087', 'volume': '38', 'author': 'D.D. Johnson', 'year': '1988', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B by D.D. Johnson (1988)
10.1090/S0025-5718-1965-0198670-6 / Math. Comput. by C.G. Broyden (1965)
10.1103/PhysRevB.26.3114 / Phys. Rev. B by P. Bendt (1982)
10.1088/0305-4470/17/6/002 / J. Phys. A by G.P. Srivastava (1984)
10.1103/PhysRevB.23.3082 / Phys. Rev. B by G.P. Kerker (1981)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by H.J. Monkhorst (1976)
10.1016/0927-0256(94)90105-8 / Comput. Mat. Sci. by J. Hutter (1994)
10.1007/978-3-642-83058-7 / From Hamiltonians to Phase Diagrams by J. Hafner (1987)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 p.m.)
Deposited	7 years, 8 months ago (Dec. 9, 2017, 5:55 p.m.)
Indexed	28 minutes ago (Aug. 20, 2025, 11:01 p.m.)
Issued	28 years, 10 months ago (Oct. 15, 1996)
Published	28 years, 10 months ago (Oct. 15, 1996)
Published Online	28 years, 10 months ago (Oct. 15, 1996)

Funders 0

None

BibTeX

@article{Kresse_1996, title={Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set}, volume={54}, ISSN={1095-3795}, url={http://dx.doi.org/10.1103/physrevb.54.11169}, DOI={10.1103/physrevb.54.11169}, number={16}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Kresse, G. and Furthmüller, J.}, year={1996}, month=oct, pages={11169–11186} }

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      "first-page": "2471",
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      "first-page": "10t561",
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      "first-page": "5462",
      "DOI": "10.1103/PhysRevB.28.5462",
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      "doi-asserted-by": "crossref",
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      "first-page": "967",
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    },
    {
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    },
    {
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      "year": "1965",
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    },
    {
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      "first-page": "23",
      "DOI": "10.1016/0927-0256(94)00013-3",
      "volume": "4",
      "author": "J.F. Annett",
      "year": "1995",
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    {
      "key": "PhysRevB.54.11169Cc35R1",
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      "first-page": "13t709",
      "DOI": "10.1103/PhysRevB.45.13709",
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      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc36R1",
      "doi-asserted-by": "crossref",
      "first-page": "11t372",
      "DOI": "10.1103/PhysRevB.45.11372",
      "volume": "45",
      "author": "R.M. Wentzcovitch",
      "year": "1992",
      "journal-title": "Phys. Rev B"
    },
    {
      "key": "PhysRevB.54.11169Cc37R1",
      "doi-asserted-by": "crossref",
      "first-page": "1763",
      "DOI": "10.1016/0038-1098(71)90313-9",
      "volume": "9",
      "author": "O. Jepsen",
      "year": "1971",
      "journal-title": "Solid State Commun."
    },
    {
      "key": "PhysRevB.54.11169Cc38R1",
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    },
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      "doi-asserted-by": "crossref",
      "first-page": "5480",
      "DOI": "10.1103/PhysRevB.28.5480",
      "volume": "28",
      "author": "C.-L. Fu",
      "year": "1983",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc41R1",
      "doi-asserted-by": "crossref",
      "first-page": "3616",
      "DOI": "10.1103/PhysRevB.40.3616",
      "volume": "40",
      "author": "M. Methfessel",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc42R1",
      "doi-asserted-by": "crossref",
      "first-page": "6225",
      "DOI": "10.1088/0953-8984/3/33/002",
      "volume": "3",
      "author": "A. De Vita",
      "year": "1991",
      "journal-title": "J. Phys. Condens. Matter"
    },
    {
      "key": "PhysRevB.54.11169Cc43R1",
      "doi-asserted-by": "crossref",
      "first-page": "1770",
      "DOI": "10.1103/PhysRevB.31.1770",
      "volume": "31",
      "author": "J. Harris",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc45R1",
      "doi-asserted-by": "crossref",
      "first-page": "12t520",
      "DOI": "10.1103/PhysRevB.39.12520",
      "volume": "39",
      "author": "W.M.C. Foulkes",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc46R1",
      "volume-title": "Modern Theoretical Chemistry",
      "author": "P. Pulay",
      "year": "1977"
    },
    {
      "key": "PhysRevB.54.11169Cc47R1",
      "doi-asserted-by": "crossref",
      "first-page": "1597",
      "DOI": "10.1103/PhysRevB.45.1597",
      "volume": "45",
      "author": "S. Goedecker",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc48R1",
      "doi-asserted-by": "crossref",
      "first-page": "1684",
      "DOI": "10.1103/PhysRevLett.50.1684",
      "volume": "50",
      "author": "P. Bendt",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "PhysRevB.54.11169Cc48R2",
      "doi-asserted-by": "crossref",
      "first-page": "4937",
      "DOI": "10.1103/PhysRevB.48.4937",
      "volume": "48",
      "author": "M. Methfessel",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc49R1",
      "volume-title": "Methods in Computational Molecular Physics, Vol. 113 of NATO Advanced Study Institute, Series C: Mathematical and Physical Sciences",
      "author": "E.R. Davidson",
      "year": "1983"
    },
    {
      "key": "PhysRevB.54.11169Cc49R2",
      "volume-title": "Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods",
      "year": "1978"
    },
    {
      "key": "PhysRevB.54.11169Cc50R1",
      "volume-title": "Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods",
      "author": "B. Liu"
    },
    {
      "key": "PhysRevB.54.11169Cc51R1",
      "doi-asserted-by": "crossref",
      "first-page": "1394",
      "DOI": "10.1103/PhysRevB.42.1394",
      "volume": "42",
      "author": "M. Bylander",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc52R1",
      "volume-title": "The Symmetric Eigenvalue Problem",
      "author": "B.N. Parlett",
      "year": "1980"
    },
    {
      "key": "PhysRevB.54.11169Cc53R1",
      "doi-asserted-by": "crossref",
      "first-page": "393",
      "DOI": "10.1016/0009-2614(80)80396-4",
      "volume": "73",
      "author": "P. Pulay",
      "year": "1980",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "PhysRevB.54.11169Cc54R1",
      "doi-asserted-by": "crossref",
      "first-page": "1343",
      "DOI": "10.1088/0305-4470/18/9/018",
      "volume": "18",
      "author": "D.M. Wood",
      "year": "1985",
      "journal-title": "J. Phys. A"
    },
    {
      "key": "PhysRevB.54.11169Cc56R1",
      "doi-asserted-by": "crossref",
      "first-page": "1538",
      "DOI": "10.1103/PhysRevB.45.1538",
      "volume": "45",
      "author": "T.A. Arias",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc57R1",
      "doi-asserted-by": "crossref",
      "first-page": "13t063",
      "DOI": "10.1103/PhysRevB.44.13063",
      "volume": "44",
      "author": "R.D. King-Smith",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc58R1",
      "doi-asserted-by": "crossref",
      "first-page": "4260",
      "DOI": "10.1103/PhysRevB.25.4260",
      "volume": "25",
      "author": "J. Ihm",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc59R1",
      "doi-asserted-by": "crossref",
      "first-page": "6118",
      "DOI": "10.1103/PhysRevB.30.6118",
      "volume": "30",
      "author": "D. Vanderbilt",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc61R1",
      "first-page": "12t087",
      "volume": "38",
      "author": "D.D. Johnson",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc62R1",
      "doi-asserted-by": "crossref",
      "first-page": "577",
      "DOI": "10.1090/S0025-5718-1965-0198670-6",
      "volume": "19",
      "author": "C.G. Broyden",
      "year": "1965",
      "journal-title": "Math. Comput."
    },
    {
      "key": "PhysRevB.54.11169Cc63R1",
      "doi-asserted-by": "crossref",
      "first-page": "3114",
      "DOI": "10.1103/PhysRevB.26.3114",
      "volume": "26",
      "author": "P. Bendt",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc64R1",
      "doi-asserted-by": "crossref",
      "first-page": "L317",
      "DOI": "10.1088/0305-4470/17/6/002",
      "volume": "17",
      "author": "G.P. Srivastava",
      "year": "1984",
      "journal-title": "J. Phys. A"
    },
    {
      "key": "PhysRevB.54.11169Cc65R1",
      "doi-asserted-by": "crossref",
      "first-page": "3082",
      "DOI": "10.1103/PhysRevB.23.3082",
      "volume": "23",
      "author": "G.P. Kerker",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc66R1",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "H.J. Monkhorst",
      "year": "1976",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "PhysRevB.54.11169Cc67R1",
      "doi-asserted-by": "crossref",
      "first-page": "244",
      "DOI": "10.1016/0927-0256(94)90105-8",
      "volume": "2",
      "author": "J. Hutter",
      "year": "1994",
      "journal-title": "Comput. Mat. Sci."
    },
    {
      "key": "PhysRevB.54.11169Cc68R1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/978-3-642-83058-7",
      "volume-title": "From Hamiltonians to Phase Diagrams",
      "author": "J. Hafner",
      "year": "1987"
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