Developers Manual:ExchangeCorrelation
From OctopusWiki
[edit]
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. |
