Projector augmented-wave method

P. E. Blöchl

doi:10.1103/physrevb.50.17953

journal article Dec 15, 1994

Projector augmented-wave method

P. E. Blöchl

Physical Review B Vol. 50 No. 24 pp. 17953-17979 · American Physical Society (APS)

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References

66

[1]

Inhomogeneous Electron Gas

P. Hohenberg, W. Kohn

Physical Review 1964 10.1103/physrev.136.b864

[2]

W. Kohn Phys. Rev. (1965) 10.1103/physrev.140.a1133

[3]

O.K. Andersen Phys. Rev. B (1975) 10.1103/physrevb.12.3060

[4]

J.C. Slater Phys. Rev. (1937) 10.1103/physrev.51.846

[5]

P.M. Marcus Int. J. Quantum. Chem. (1967)

[6]

J. Korringa Physica (1947) 10.1016/0031-8914(47)90013-x

[7]

W. Kohn Phys. Rev. (1954) 10.1103/physrev.94.1111

[8]

D.R. Hamann Phys. Rev. Lett. (1979) 10.1103/physrevlett.43.1494

[9]

D. Vanderbilt Phys. Rev. B (1985) 10.1103/physrevb.41.7892

[10]

K. Laasonen Phys. Rev. B (1991) 10.1103/physrevb.43.6796

[11]

Unified Approach for Molecular Dynamics and Density-Functional Theory

R. Car, M. Parrinello

Physical Review Letters 1985 10.1103/physrevlett.55.2471

[12]

C.G. Van de Walle Phys. Rev. B (1993) 10.1103/physrevb.47.4244

[13]

P. Blaha Phys. Rev. B (1988) 10.1103/physrevb.37.2792

[14]

K. Schwarz Z. Naturforsch. A (1992) 10.1515/zna-1992-1-234

[15]

J.M. Soler Phys. Rev. B (1989) 10.1103/physrevb.40.1560

[16]

J.M. Soler Phys. Rev. B (1990) 10.1103/physrevb.42.9728

[17]

J.M. Soler Phys. Rev. B (1993) 10.1103/physrevb.47.6784

[18]

D. Singh Phys. Rev. B (1989) 10.1103/physrevb.40.5428

[19]

T. Oguchi (1993)

[20]

P.E. Blöchl Phys. Rev. B (1990) 10.1103/physrevb.41.5414

[21]

S.F. Boys Proc. R. Soc. London Ser. A (1950) 10.1098/rspa.1950.0036

[22]

S. Obara J. Chem. Phys. (1986) 10.1063/1.450106

[23]

V.R. Saunders (1983)

[24]

K.H. Weyrich Phys. Rev. B (1988) 10.1103/physrevb.37.10269

[25]

P. Ehrenfest Z. Phys. (1927) 10.1007/bf01329203

[26]

H. Hellmann (1937)

[27]

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

[28]

G. Pettifor Commun. Phys. (1979)

[29]

A.R. Mackintosh (1980)

[30]

V. Heine Solid State Phys. (1980) 10.1016/s0081-1947(08)60503-2

[31]

O.H. Nielsen Phys. Rev. B (1985)

[32]

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

P. Pulay

Molecular Physics 1969 10.1080/00268976900100941

[33]

J. Harris J. Chem. Phys. (1981) 10.1063/1.442546

[34]

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet

Physical Review 1967 10.1103/physrev.159.98

[35]

G. Pastore Phys. Rev. A (1991) 10.1103/physreva.44.6334

[36]

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J.C Berendsen

Journal of Computational Physics 1977 10.1016/0021-9991(77)90098-5

[37]

R. Car (1989)

[38]

K. Laasonen Phys. Rev. B (1993) 10.1103/physrevb.47.10142

[39]

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé

The Journal of Chemical Physics 1984 10.1063/1.447334

[40]

Adiabaticity in first-principles molecular dynamics

Peter E. Blöchl, M. Parrinello

Physical Review B 1992 10.1103/physrevb.45.9413

[41]

G. P. Kerker J. Phys. C (1980) 10.1088/0022-3719/13/9/004

[42]

A.M. Rappe Phys. Rev. B (1990) 10.1103/physrevb.41.1227

[43]

J.S. Lin Phys. Rev. B (1993) 10.1103/physrevb.47.4174

[44]

N. Troullier Phys. Rev. B (1991) 10.1103/physrevb.43.1993

[45]

D.D. Koelling J. Phys. C (1977) 10.1088/0022-3719/10/16/019

[46]

G.B. Bachelet Phys. Rev. B (1982) 10.1103/physrevb.26.4199

[47]

D.R. Hamann Phys. Rev. B (1989) 10.1103/physrevb.40.2980

[48]

H.L. Skriver (1984) 10.1007/978-3-642-81844-8

[49]

A.D. Becke J. Chem. Phys. (1992) 10.1063/1.463343

[50]

P.A. Serena Phys. Rev. B (1993) 10.1103/physrevb.48.2046

Showing 50 of 66 references

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Published: Dec 15, 1994
Vol/Issue: 50(24)
Pages: 17953-17979
License: View

Authors

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P. E. Blöchl

Cite This Article

P. E. Blöchl (1994). Projector augmented-wave method. Physical Review B, 50(24), 17953-17979. https://doi.org/10.1103/physrevb.50.17953

Projector augmented-wave method

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