Development of exchange-correlation functionals with minimal many-electron self-interaction error.
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[1] John P. Perdew,et al. Exchange-correlation energy of a metallic surface: Wave-vector analysis , 1977 .
[2] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[3] J. Perdew,et al. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy , 1982 .
[4] J. Perdew. What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? , 1985 .
[5] R. Dreizler,et al. Density Functional Methods In Physics , 1985 .
[6] J. Perdew,et al. Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms. , 1985, Physical review. A, General physics.
[7] Robert Erdahl,et al. Density Matrices and Density Functionals , 1987 .
[8] Some Remarks on Scaling Relations in Density Functional Theory , 1987 .
[9] Jorge M. Seminario,et al. Recent developments and applications of modern density functional theory , 1996 .
[10] A. Savin,et al. On degeneracy, near-degeneracy and density functional theory , 1996 .
[11] Ross D. Adamson,et al. Coulomb-attenuated exchange energy density functionals , 1996 .
[12] Weitao Yang,et al. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons , 1998 .
[13] Weitao Yang. Generalized adiabatic connection in density functional theory , 1998 .
[14] Fred A. Hamprecht,et al. Development and assessment of new exchange-correlation functionals , 1998 .
[15] Benoît Champagne,et al. Electric field dependence of the exchange-correlation potential in molecular chains , 1999 .
[16] L. Curtiss,et al. Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .
[17] Yang,et al. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory , 2000, Physical review letters.
[18] K. Hirao,et al. A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .
[19] A. Daniel Boese,et al. A new parametrization of exchange–correlation generalized gradient approximation functionals , 2001 .
[20] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[21] Qin Wu,et al. Accurate polymer polarizabilities with exact exchange density-functional theory , 2003 .
[22] N. Handy,et al. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .
[23] Donald G. Truhlar,et al. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics , 2004 .
[24] Andreas Savin,et al. Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004 .
[25] R. Baer,et al. Density functional theory with correct long-range asymptotic behavior. , 2004, Physical review letters.
[26] A. Becke. Real-space post-Hartree-Fock correlation models. , 2005, The Journal of chemical physics.
[27] Weitao Yang,et al. Self-interaction-free exchange-correlation functional for thermochemistry and kinetics. , 2006, The Journal of chemical physics.
[28] A. Cohen,et al. Influence of Coulomb-attenuation on exchange-correlation functional quality. , 2006, Physical chemistry chemical physics : PCCP.
[29] G. Scuseria,et al. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. , 2006, The Journal of chemical physics.
[30] Adrienn Ruzsinszky,et al. Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. , 2006, The Journal of chemical physics.
[31] M. Head‐Gordon,et al. Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation , 2006 .
[32] Weitao Yang,et al. Many-electron self-interaction error in approximate density functionals. , 2006, The Journal of chemical physics.