Multi-configuration time-dependent density-functional theory based on range separation.
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Stefan Knecht | Emmanuel Fromager | S. Knecht | Emmanuel Fromager | Hans Jørgen Aagaard Jensen | Hans Jørgen Aa Jensen
[1] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[2] K. Burke. Perspective on density functional theory. , 2012, The Journal of chemical physics.
[3] G. Vignale. Real-time resolution of the causality paradox of time-dependent density-functional theory , 2008, 0803.2727.
[4] R. Baer,et al. Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method. , 2010, Physical review letters.
[5] Poul Jørgensen,et al. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .
[6] Paweł Sałek,et al. Density-functional theory of linear and nonlinear time-dependent molecular properties , 2002 .
[7] G. Scuseria,et al. Assessment of a long-range corrected hybrid functional. , 2006, The Journal of chemical physics.
[8] Trond Saue,et al. Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers , 2003 .
[9] Comment on “Modifying the variational principle in the action-integral-functional derivation of time-dependent density-functional theory” , 2011, 1103.5702.
[10] Harry B. Gray,et al. Electronic structure of metallocenes , 1971 .
[11] P. Gori-Giorgi,et al. A short-range correlation energy density functional with multi-determinantal reference , 2005, physics/0611200.
[12] Jeppe Olsen,et al. Linear response calculations for large scale multiconfiguration self‐consistent field wave functions , 1988 .
[13] Andreas Savin,et al. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections , 2005, cond-mat/0505062.
[14] Kimihiko Hirao,et al. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter. , 2007, The Journal of chemical physics.
[15] Julien Toulouse,et al. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. , 2007, The Journal of chemical physics.
[16] Thomas Olson,et al. The Determination of Barriers to Internal Rotation by Means of Electron Diffraction. Ferrocene and Ruthenocene. , 1968 .
[17] Andreas Savin,et al. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. , 2008, Physical review letters.
[18] Sean P. McGlynn,et al. Electronic Absorption Spectrum of Ferrocene , 1967 .
[19] J. Olsen,et al. Linear and nonlinear response functions for an exact state and for an MCSCF state , 1985 .
[20] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[21] George G. Malliaras,et al. An Organic Electronics Primer , 2005 .
[22] M. E. Casida. Time-Dependent Density Functional Response Theory for Molecules , 1995 .
[23] Mark Earl Casida,et al. In Recent Advances in Density-Functional Methods , 1995 .
[24] A. Savin,et al. On degeneracy, near-degeneracy and density functional theory , 1996 .
[25] R. Baer,et al. Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. , 2009, Journal of the American Chemical Society.
[26] N. Maitra,et al. Perspectives on double-excitations in TDDFT , 2011, 1101.3379.
[27] Andreas Savin,et al. Long-range/short-range separation of the electron-electron interaction in density functional theory , 2004 .
[28] Kieron Burke,et al. Double excitations within time-dependent density functional theory linear response. , 2004, The Journal of chemical physics.
[29] J. Brunvoll,et al. Molecular structures of dicyclopentadienylmagnesium and dicyclopentadienylchromium by gas-phase electron diffraction , 1974 .
[30] E. Gross,et al. Density-Functional Theory for Time-Dependent Systems , 1984 .
[31] N. Handy,et al. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .
[32] Michael Grätzel,et al. Solar energy conversion by dye-sensitized photovoltaic cells. , 2005, Inorganic chemistry.
[33] S. Kümmel,et al. Kohn-Sham self-interaction correction in real time. , 2012, Physical review letters.
[34] Robert K. Bohn,et al. On the molecular structure of ferrocene, Fe(C5H5)2 , 1966 .
[35] T. Helgaker,et al. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2 , 2005 .
[36] 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.
[37] John M Herbert,et al. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. , 2009, The Journal of chemical physics.
[38] Renzo Cimiraglia,et al. Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be 2 , Mg 2 , and Ca 2 , 2010 .
[39] 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.
[40] Jorge M. Seminario,et al. Recent developments and applications of modern density functional theory , 1996 .
[41] K. Pernal. Excitation energies from range-separated time-dependent density and density matrix functional theory. , 2012, The Journal of chemical physics.
[42] Trygve Helgaker,et al. The equilibrium structure of ferrocene. , 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.
[43] Florent Réal,et al. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species. , 2009, The Journal of chemical physics.
[44] Trygve Helgaker,et al. The molecular structure of ferrocene , 1996 .
[45] Roi Baer,et al. Tuned range-separated hybrids in density functional theory. , 2010, Annual review of physical chemistry.
[46] Trygve Helgaker,et al. Excitation energies in density functional theory: an evaluation and a diagnostic test. , 2008, The Journal of chemical physics.
[47] Jacob Kongsted,et al. The multi-configuration self-consistent field method within a polarizable embedded framework. , 2013, The Journal of chemical physics.
[48] E. Baerends,et al. Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2. , 2004, The Journal of chemical physics.
[49] A. Savin,et al. Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron-Electron Interaction , 2004, cond-mat/0611559.
[50] T. Helgaker,et al. Range-dependent adiabatic connections. , 2010, The Journal of chemical physics.
[51] Kieron Burke,et al. Memory in time-dependent density functional theory. , 2002, Physical review letters.
[52] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[53] P. Gori-Giorgi,et al. Range separation combined with the Overhauser model: application to the H2 molecule along the dissociation curve , 2008, 0809.4600.
[54] E. Baerends,et al. Response calculations based on an independent particle system with the exact one-particle density matrix: excitation energies. , 2012, The Journal of chemical physics.
[55] Kristine Pierloot,et al. THEORETICAL STUDY OF THE CHEMICAL BONDING IN NI(C2H4) AND FERROCENE , 1995 .
[56] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[57] R. Bartlett,et al. Simplified methods for equation-of-motion coupled-cluster excited state calculations , 1996 .
[58] J. H. Zhang,et al. Time-dependent density functional theory study of absorption spectra of metallocenes , 2009 .
[59] Thomas M Henderson,et al. Long-range-corrected hybrids including random phase approximation correlation. , 2009, The Journal of chemical physics.
[60] Saverio Moroni,et al. Local-spin-density functional for multideterminant density functional theory , 2006 .
[61] Andreas Savin,et al. Local density approximation for long-range or for short-range energy functionals? , 2006, physics/0605024.
[62] Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel. , 2002, Physical review letters.
[63] P. Boulet,et al. Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism , 2001 .
[64] Kirk A Peterson,et al. Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.
[65] Hiroshi Nakatsuji,et al. Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study , 2002 .
[66] K. Hirao,et al. A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .