Self-consistent many-body perturbation theory in range-separated density-functional theory : A one-electron reduced-density-matrix-based formulation

[1]  Celestino Angeli,et al.  Introduction of n-electron valence states for multireference perturbation theory , 2001 .

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

[3]  A. Savin A combined density functional and configuration interaction method , 1988 .

[4]  Andreas Savin,et al.  Combining long-range configuration interaction with short-range density functionals , 1997 .

[5]  Andreas Savin,et al.  Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004 .

[6]  Andreas Savin,et al.  van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections , 2005, cond-mat/0505062.

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

[8]  G. Scuseria,et al.  Hybrid functionals based on a screened Coulomb potential , 2003 .

[9]  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 .

[10]  J. Ángyán,et al.  Hybrid functional with separated range , 2005 .

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

[12]  Andreas Savin,et al.  Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence , 2006 .

[13]  K. Hirao,et al.  An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). , 2007, The Journal of chemical physics.

[14]  J. Olsen,et al.  Erratum: Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent‐field calculations [J. Chem. Phys. 88, 3834 (1988)] , 1988 .

[15]  Robert Moszynski,et al.  Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .

[16]  A. Savin,et al.  Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules , 2002 .

[17]  H. Werner,et al.  A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. , 2005, Physical Chemistry, Chemical Physics - PCCP.

[18]  Julien Toulouse,et al.  On the universality of the long-/short-range separation in multiconfigurational density-functional theory. , 2007, The Journal of chemical physics.

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

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

[21]  Jeppe Olsen,et al.  Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations , 1988 .

[22]  Manfred Lein,et al.  Toward the description of van der Waals interactions within density functional theory , 1999, J. Comput. Chem..

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

[24]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[25]  M. Levy,et al.  Accurate correlation potentials from integral formulation of density functional perturbation theory , 2002 .

[26]  Peter Pulay,et al.  CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES , 1994 .

[27]  R. Bartlett,et al.  Ab initio density functional theory applied to quasidegenerate problems. , 2007, The Journal of chemical physics.

[28]  A. Savin,et al.  Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction , 2004, cond-mat/0611559.

[29]  Gustavo E Scuseria,et al.  Assessment and validation of a screened Coulomb hybrid density functional. , 2004, The Journal of chemical physics.

[30]  G. Scuseria,et al.  Assessment of a long-range corrected hybrid functional. , 2006, The Journal of chemical physics.

[31]  Kimihiko Hirao,et al.  Long-range corrected density functional calculations of chemical reactions: redetermination of parameter. , 2007, The Journal of chemical physics.

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