Self-consistency in frozen-density embedding theory based calculations.
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[1] Donald G Truhlar,et al. Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. , 2005, Journal of chemical theory and computation.
[2] Frederick R Manby,et al. Exact nonadditive kinetic potentials for embedded density functional theory. , 2010, The Journal of chemical physics.
[3] Tomasz Adam Wesolowski,et al. Orbital-free effective embedding potential: Density-matrix functional theory case , 2009 .
[4] T. Klüner,et al. A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111) , 2007 .
[5] L. Visscher,et al. Calculation of nuclear magnetic resonance shieldings using frozen-density embedding. , 2006, The Journal of chemical physics.
[6] Andriy Kovalenko,et al. Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density. , 2010, The journal of physical chemistry. A.
[7] N. Govind,et al. Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems , 1999 .
[8] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[9] Tomasz A Wesołowski. Comment on "Prediction of electronic excited states of adsorbates on metal surfaces from first principles". , 2002, Physical review letters.
[10] T. Wesołowski,et al. Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case. , 2011, Physical chemistry chemical physics : PCCP.
[11] Jerzy Leszczynski,et al. COMPUTATIONAL CHEMISTRY: Reviews of Current Trends , 2006 .
[12] Jacques Weber,et al. Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules , 1996 .
[13] Francesco Aquilante,et al. Fast noniterative orbital localization for large molecules. , 2006, The Journal of chemical physics.
[14] Cortona,et al. Self-consistently determined properties of solids without band-structure calculations. , 1991, Physical review. B, Condensed matter.
[15] Steven D. Schwartz,et al. Theoretical methods in condensed phase chemistry , 2002 .
[16] Johannes Neugebauer,et al. Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory. , 2007, The Journal of chemical physics.
[17] E J Baerends,et al. Exact exchange-correlation treatment of dissociated H(2) in density functional theory. , 2001, Physical review letters.
[18] F. Nogueira,et al. A primer in density functional theory , 2003 .
[19] Miroslav Hodak,et al. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems. , 2008, The Journal of chemical physics.
[20] Roland Lindh,et al. Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency. , 2009, The Journal of chemical physics.
[21] A. Warshel,et al. Frozen density functional approach for ab initio calculations of solvated molecules , 1993 .
[22] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[23] P. Piecuch,et al. Advances in the Theory of Atomic and Molecular Systems , 2009 .
[24] Jonas Boström,et al. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies. , 2010, Journal of chemical theory and computation.
[25] T. Wesołowski,et al. Interaction energies in hydrogen-bonded systems: a testing ground for subsystem formulation of density-functional theory. , 2006, The Journal of chemical physics.
[26] FRANCESCO AQUILANTE,et al. MOLCAS 7: The Next Generation , 2010, J. Comput. Chem..
[27] Johannes Neugebauer,et al. An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151. , 2005, The journal of physical chemistry. A.
[28] M. Levy. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. , 1979, Proceedings of the National Academy of Sciences of the United States of America.
[29] Samuel Fux,et al. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. , 2010, The Journal of chemical physics.
[30] Arieh Warshel,et al. Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach , 1994 .
[31] T. Wesołowski. Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds , 1997 .
[32] Lucas Visscher,et al. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. , 2008, Physical chemistry chemical physics : PCCP.
[33] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[34] Tomasz Adam Wesolowski,et al. Embedding a multideterminantal wave function in an orbital-free environment , 2008 .
[35] T. Wesołowski. Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects. , 2004, Journal of the American Chemical Society.
[36] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[37] E. Engel. for the Exchange-Correlation Energy: A Third Generation of Density Functionals , 2003 .
[38] Roland Lindh,et al. Analytic derivatives for the Cholesky representation of the two-electron integrals. , 2008, The Journal of chemical physics.
[39] O. Roncero,et al. An inversion technique for the calculation of embedding potentials. , 2008, The Journal of chemical physics.
[40] Roland Lindh,et al. Density fitting with auxiliary basis sets from Cholesky decompositions , 2009 .
[41] T. Wesołowski. Comment on "Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" [J. Chem. Phys. 132, 164101 (2010)]. , 2011, The Journal of chemical physics.
[42] S. Baroni,et al. Exact‐exchange extension of the local‐spin‐density approximation in atoms: Calculation of total energies and electron affinities , 1983 .
[43] M. E. Casida. Time-Dependent Density Functional Response Theory for Molecules , 1995 .
[44] Senatore,et al. Density dependence of the dielectric constant of rare-gas crystals. , 1986, Physical review. B, Condensed matter.
[45] Tomasz Adam Wesolowski,et al. Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies , 2011 .
[46] T. Wesołowski,et al. Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory. , 2007, Journal of chemical theory and computation.
[47] Tomasz Adam Wesolowski,et al. Generalization of the Kohn–Sham equations with constrained electron density formalism and its time‐dependent response theory formulation , 2004 .
[48] Marcella Iannuzzi,et al. Density functional embedding for molecular systems , 2006 .
[49] R. Lindh,et al. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals. , 2007, The Journal of chemical physics.
[50] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.