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

G. Kresse; J. Furthmüller

doi:10.1103/physrevb.54.11169

journal article Oct 15, 1996

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

G. Kresse J. Furthmüller

Physical Review B Vol. 54 No. 16 pp. 11169-11186 · American Physical Society (APS)

View at Publisher Save 10.1103/physrevb.54.11169

Topics

No keywords indexed for this article. Browse by subject →

References

66

[1]

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham

Physical Review 1965 10.1103/physrev.140.a1133

[2]

R.O. Jones Rev. Mod. Phys. (1989) 10.1103/revmodphys.61.689

[3]

R.P. Feynman Phys. Rev. (1939) 10.1103/physrev.56.340

[4]

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt

Physical Review B 1990 10.1103/physrevb.41.7892

[5]

Projector augmented-wave method

P. E. Blöchl

Physical Review B 1994 10.1103/physrevb.50.17953

[6]

Unified Approach for Molecular Dynamics and Density-Functional Theory

R. Car, M. Parrinello

Physical Review Letters 1985 10.1103/physrevlett.55.2471

[7]

M.C. Payne Phys. Rev. Lett. (1986) 10.1103/physrevlett.56.2656

[8]

F. Tassone Phys. Rev. B (1994) 10.1103/physrevb.50.10561

[9]

A. Williams Bull. Am. Phys. Soc. B (1987)

[10]

M. Weinert Phys Rev. Lett. (1990) 10.1103/physrevlett.64.1146

[11]

P.H. Dederichs Phys. Rev. B (1983) 10.1103/physrevb.28.5462

[12]

H. Akai J. Phys. C (1985) 10.1088/0022-3719/18/12/009

[13]

W.H. Press (1986)

[14]

E. Polak (1971)

[15]

M.P. Teter Phys. Rev. B (1989) 10.1103/physrevb.40.12255

[16]

I. Stich Phys Rev. B (1989) 10.1103/physrevb.39.4997

[17]

M.J. Gillan J. Phys. Condens. Matter (1989) 10.1088/0953-8984/1/4/005

[18]

T.A. Arias Phys. Rev. Lett. (1992) 10.1103/physrevlett.69.1077

[19]

M.P. Grumbach J. Phys. Condens. Matter (1994) 10.1088/0953-8984/6/10/017

[20]

R.D. King-Smith Phys. Rev. B (1994) 10.1103/physrevb.49.5828

[21]

J.M. Holender Phys. Rev. B (1995) 10.1103/physrevb.52.967

[22]

I. Stich Phys. Rev. Lett. (1996) 10.1103/physrevlett.76.2077

[23]

G. Kresse Phys. Rev. B (1993) 10.1103/physrevb.47.558

[24]

Ab initiomolecular dynamics for open-shell transition metals

G. Kresse, J. Hafner

Physical Review B 1993 10.1103/physrevb.48.13115

[25]

G. Kresse Phys. Rev. B (1994) 10.1103/physrevb.49.14251

[26]

J. Furthmüller Europhys. Lett. (1994) 10.1209/0295-5075/28/9/008

[27]

J. Furthmüller Phys. Rev. B (1996) 10.1103/physrevb.53.7334

[28]

J. Furthmüller Phys. Rev. Lett. (1995) 10.1103/physrevlett.74.5084

[29]

A. Eichler Surf. Sci. (1996) 10.1016/0039-6028(95)00906-x

[30]

G. Kresse Europhys. Lett. (1995) 10.1209/0295-5075/32/9/005

[31]

K. Laasonen Phys. Rev. B (1992) 10.1103/physrevb.47.10142

[32]

N.D. Mermin Phys. Rev. (1965) 10.1103/physrev.137.a1441

[33]

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

G Kresse, J Hafner

Journal of Physics: Condensed Matter 1994 10.1088/0953-8984/6/40/015

[34]

J.F. Annett Comput. Mat. Sci. (1995) 10.1016/0927-0256(94)00013-3

[35]

M. Weinert Phys. Rev. B (1992) 10.1103/physrevb.45.13709

[36]

R.M. Wentzcovitch Phys. Rev B (1992) 10.1103/physrevb.45.11372

[37]

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

[38]

P.E. Blöchl Phys. Rev. B (1994) 10.1103/physrevb.49.16223

[39]

C.-L. Fu Phys. Rev. B (1983) 10.1103/physrevb.28.5480

[40]

M. Methfessel Phys. Rev. B (1989) 10.1103/physrevb.40.3616

[41]

A. De Vita J. Phys. Condens. Matter (1991) 10.1088/0953-8984/3/33/002

[42]

J. Harris Phys. Rev. B (1985) 10.1103/physrevb.31.1770

[43]

W.M.C. Foulkes Phys. Rev. B (1989) 10.1103/physrevb.39.12520

[44]

P. Pulay (1977)

[45]

S. Goedecker Phys. Rev. B (1992) 10.1103/physrevb.45.1597

[46]

P. Bendt Phys. Rev. Lett. (1983) 10.1103/physrevlett.50.1684

[47]

M. Methfessel Phys. Rev. B (1993) 10.1103/physrevb.48.4937

[48]

E.R. Davidson (1983)

[49]

(1978)

[50]

B. Liu

Showing 50 of 66 references

Cited By

113,865

Vacancy-mediated layered MoS2 reconstruction to ultrafine and stable molybdenum carbide catalyst for efficient CO2 hydrogenation

Zhiyuan Zheng, Xin Shang · 2026

Journal of Energy Chemistry

Coupling between ferroelectric distortions and excitonic properties in PbTiO3

Pietro Pacchioni, Lorenzo Varrassi · 2026

Applied Physics Letters

Structural prediction and physical properties of ferromagnetic Fe3Ni2 alloys

Guoliang Yu, Ruichen Xu · 2026

Physics Letters A

Phase diagram of magnetic shape memory alloy Ni50Mn 50 − x In x , 0 < x < 25 from first principles, via spin cluster expansion and phonon vibrational entropies

Brian J. Blankenau, Tianyu Su · 2026

Acta Materialia

Tunable Circularly Polarized Luminescence in Sb 3+ -Doped Chiral Indium Halides for Color-Stable White Circularly Polarized Light-Emitting Diodes

Jing-Xuan Hao, Xin Zhang · 2026

Inorganic Chemistry

Influence of Metastable Disorder in Titanium Oxyhydroxides on High-Rate Sodium Ion Storage

Dnyanesh Vernekar, Soumyajit Gupta · 2026

Chemistry of Materials

Defect-stabilized cationic metal sites in penta-BCN monolayer: A first-principles study toward tunable hydrogen storage

Jianfeng Wang, Jianting Wang · 2026

Journal of Solid State Chemistry

Charge allocation and mass transfer efficiency during hydrogen evolution reaction in high salinity neutral electrolyte

Teng Chen, Ning An · 2026

Water Research

Electronic structure of Gd/W(110): From one atomic layer to bulk

Á. González-García, A. Álvarez-Chico · 2026

Applied Surface Science

First-principles study of Janus MoXNH (X = S, Se, Te) monolayers for next-generation energy and information devices

Xiaolin Cai, Zhixiang Pan · 2026

Computational Materials Science

Complementary Surface Motifs Enhance NO 3 RR Performance in NiFe Alloys

Jorin Dawidowicz, O. Quinn Carvalho · 2026

ChemSusChem

Selective hydrogenolysis of triglycerides to long-chain alcohols over carbon doped Ni supported on ZnO via interface regulation

Xucheng Li, Hao Fu · 2026

Applied Catalysis B: Environmental

Enhancement of oxygen reduction reaction activity via one-dimensional disruption of interfacial hydrogen bonding on stepped Pt single crystals

Saori Minami, Ryosuke Jinnouchi · 2026

Electrochimica Acta

Oriented ion migration in dielectric Sb4O5Cl2 single crystals for multifunctional two-dimensional electronics

Zexin Li, Genchang Gou · 2026

Nature Communications

Laser-implanted interstitial hydrogen as dynamic electron modulator activates quaternary nanoalloys for ultrahigh HER activity & stability

Guofeng Fu, Xiaoliang Yuan · 2026

Chemical Engineering Journal

First-principles study of small gas molecule adsorption on SnC monolayer

Qiang Wang, Sheng Xu · 2026

Vacuum

Metallic charge transport in conjugated molecular bilayers

Kuakua Lu, Yun Li · 2026

Nature Electronics

Thermal conductivity modulation under strain gradients in III–V semiconductors

Dian Huang, Jun Lyu · 2026

Applied Surface Science

Machine learning-guided design of Fe-Ni bimetallic catalysts on sludge derived carbon for enhanced photo-Fenton degradation of ciprofloxacin

Chuang Yang, Qingyu Huang · 2026

Applied Catalysis B: Environmental

Defect-engineered N- and S-doped carbons derived from conductive polymers as efficient supports for Pd-catalyzed glycerol electro-oxidation

J. Moroni Mora-Muñoz, Carlos M. Ramos Castillo · 2026

International Journal of Hydrogen E...

Metrics

113,865

Citations

66

References

Details

Published: Oct 15, 1996
Vol/Issue: 54(16)
Pages: 11169-11186
License: View

Authors

Cite This Article

G. Kresse, J. Furthmüller (1996). Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set. Physical Review B, 54(16), 11169-11186. https://doi.org/10.1103/physrevb.54.11169

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

You May Also Like