Ab initio DFT: Getting the right answer for the right reason

[1]  R. Bartlett,et al.  Intermolecular potential energy surfaces of weakly bound dimers computed from ab initio density functional theory: The right answer for the right reason , 2005 .

[2]  So Hirata,et al.  The exchange-correlation potential in ab initio density functional theory. , 2005, The Journal of chemical physics.

[3]  R. Bartlett,et al.  Independent particle theory with electron correlation. , 2004, The Journal of chemical physics.

[4]  M. Head‐Gordon,et al.  Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange , 2003 .

[5]  Evert Jan Baerends,et al.  Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials , 2003 .

[6]  Donald G. Truhlar,et al.  Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3 , 2003 .

[7]  Rodney J. Bartlett,et al.  Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT , 2003 .

[8]  R. Bartlett,et al.  Time-dependent density functional theory employing optimized effective potentials , 2002 .

[9]  So Hirata,et al.  Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional , 2002 .

[10]  Delano P. Chong,et al.  Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials , 2002 .

[11]  So Hirata,et al.  Can optimized effective potentials be determined uniquely , 2001 .

[12]  J. Nichols,et al.  Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials , 2001 .

[13]  R. Dreizler,et al.  van der Waals bonds in density-functional theory , 2000 .

[14]  Andreas Görling,et al.  New KS Method for Molecules Based on an Exchange Charge Density Generating the Exact Local KS Exchange Potential , 1999 .

[15]  Jacek A. Majewski,et al.  Exact Kohn-Sham Exchange Potential in Semiconductors , 1997 .

[16]  Notker Rösch,et al.  Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105, 862 (1996)] , 1997 .

[17]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[18]  Gonze,et al.  Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. , 1996, Physical review. A, Atomic, molecular, and optical physics.

[19]  M. Levy,et al.  New exact relations for improving the exchange and correlation potentials , 1995 .

[20]  D. Yarkony,et al.  Modern Electronic Structure Theory: Part I , 1995 .

[21]  Rodney J. Bartlett,et al.  COUPLED-CLUSTER THEORY: AN OVERVIEW OF RECENT DEVELOPMENTS , 1995 .

[22]  Mel Levy,et al.  DFT ionization formulas and a DFT perturbation theory for exchange and correlation, through adiabatic connection , 1995 .

[23]  Parr,et al.  From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[24]  Görling,et al.  Exact Kohn-Sham scheme based on perturbation theory. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[25]  C. Umrigar,et al.  Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[26]  Görling,et al.  Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion. , 1993, Physical review. B, Condensed matter.

[27]  John F. Stanton,et al.  The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .

[28]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[29]  R. Bartlett,et al.  Analytic ROHF–MBPT(2) second derivatives , 1992 .

[30]  John F. Stanton,et al.  Many-body perturbation theory with a restricted open-shell Hartree—Fock reference , 1991 .

[31]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[32]  Axel D. Becke,et al.  Density Functional Calculations of Molecular Bond Energies , 1986 .

[33]  J. Perdew,et al.  Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole. , 1985, Physical review letters.

[34]  J. D. Talman,et al.  Optimized effective atomic central potential , 1976 .

[35]  Joseph Callaway,et al.  Inhomogeneous Electron Gas , 1973 .

[36]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[37]  So Hirata,et al.  Exact exchange treatment for molecules in finite-basis-set kohn-sham theory , 1999 .

[38]  Krieger,et al.  Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[39]  R. Parr Density-functional theory of atoms and molecules , 1989 .