Developers Manual:ExchangeCorrelation

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This information is obsolete. Refer to libxc documentation instead.

Designation Table

The key citations to the Pseudopotential Generation Programs listed bellow.


Designation Approx. Spin Cite

Slater LDA - -
FermiAmaldi1934 LDA - E. Fermi and E. Amaldi, Le orbite s degli elementi, Mem. Accad. Ital. Rome, 6, 1934.
Wigner1934 LDA - E. Wigner, On the Interaction of Electrons in Metals, Phys. Rev., 46:(11), 1934.
HedinLundqvist1971 LDA - L. Hedin and B. I. Lundqvist, Explicit local exchange-correlation potentials, J. Phys. C, 4:(14), 1971.
PerdewZunger1981 LDA - D. M. Ceperley and B. J. Alder, Ground State of the Electron Gas by a Stochastic Method, Phys. Rev. Lett., 45:(7), 1980; J. P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B, 23:(10), 1981.
PerdewWang1992 GGA - J. P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B, 45:(23), 1992.
Becke1988 GGA - A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A, 38:(6), 1988.
Perdew1986 GGA - J. P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, 33:(12), 1986;J. P. Perdew, Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, 34:(10), 1986.
PerdewBurkeErnzerhof1996 GGA - J. P. Perdew, K. Burke and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77:(18), 1996.
ZhaoParr1992 LDA - Q. Zhao and R. G. Parr, Local exchange-correlation functional: Numerical test for atoms and ions, Phys. Rev. A, 46:(9), 1992.
MacDonaldVosko1979 LDA - A. H. MacDonald and S. H. Vosko, A relativistic density functional formalism, J. Phys. C, 12:(15), 1979.
PerdewBurkeWang1996 LDA - J. P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B, 54:(23), 1996;J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, A. Koblar, M. R. Pederson, D. J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B, 46:(11), 1992.
LeeYangParr1988 GGA - C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 37:(2), 1988.
BarthHedin1972 LDA - U. von Barth and L. Hedin, A local exchange-correlation potential for the spin polarized case. i, J. Phys. C, 5:(13), 1972
GunnarssonLundqvist1976 LDA - O. Gunnarsson and B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism, Phys. Rev. B, 13:(10), 1976.
KriegerLiIafrate1990 OEP - J. B. Krieger, Y. Li and G. J. Iafrate, Derivation and application of an accurate Kohn-Sham potential with integer discontinuity, Phys. Lett. A, 146:(146) 1990; J. B. Krieger, Y. Li and G. J. Iafrate, Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn-Sham methods, Int. J. Quantum Chem., 41:(3), 1992.
HammerHansenNorskov1999 GGA - B. Hammer, L. B. Hansen and J. K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys. Rev. B, 59:(11), 1999.
ZhangYang1998 GGA - Y. Zhang and W. Yang, Comment on "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett. 80:(4), 1998.
Perdew1999 MGGA - J. P. Perdew, S. Kurth, A. Zupan and P. Blaha, Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation, Phys. Rev. Lett., 82:(12), 1999.
Hamprecht1998 GGA - F. A. Hamprecht, A. J. Cohen, D. J. Tozer and N. C. Handy, Development and assessment of new exchange-correlation functionals, J. Chem. Phys., 109:(15), 1998.
TeterPade1993 LDA - S. Goedecker, M. Teter and J. Hutter, Separable dual-space Gaussian pseudopotentials, Phys. Rev. B, 54:(3), 1996.
Teter1991 LDA - M. P. Teter, Umpublished, 1991.
VoskoWilkNusair1980 LDA - S. H. Vosko L. Wilk and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys., 58, 1980.
Attaccalite2002 LDA - C. Attaccalite, S. Moroni, P. Gori-Giorgi and G. B. Bachelet, Correlation Energy and Spin Polarization in the 2D Electron Gas, Phys. Rev. Lett., 88:(25), 2002; C. Attaccalite, S. Moroni P. Gori-Giorgi and G. B. Bachelet, Erratum: Correlation Energy and Spin Polarization in the 2D Electron Gas [Phys. Rev. Lett. 88, 256601 (2002), Phys. Rev. Lett., 91:(10), 2003.
GellMannBrueckner1957 RPA - M. Gell-Mann and K. A. Brueckner, Correlation Energy of an Electron Gas at High Density, Phys. Rev., 106:(2), 1957.
LeeuwenBaerends1994 GGA - R. van Leeuwen and E. J. Baerends, Exchange-correlation potential with correct asymptotic behavior, Phys. Rev. A, 49:(4), 1994.