Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
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[1] Dennis R. Salahub,et al. Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study , 1996 .
[2] H. Lischka,et al. Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and MR-AQCC gradients and the conical intersection formed by the 1{sup 1}B{sub 1}({sigma}-{pi , 2001 .
[3] R. Amos. Dipole moments in excited state DFT calculations , 2002 .
[4] Nicholas C. Handy,et al. On the determination of excitation energies using density functional theory , 2000 .
[5] L. Reining,et al. Electronic excitations: density-functional versus many-body Green's-function approaches , 2002 .
[6] Mark E. Tuckerman,et al. A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters , 1999 .
[7] Leonard Kleinman,et al. Efficacious Form for Model Pseudopotentials , 1982 .
[8] Ericka Stricklin-Parker,et al. Ann , 2005 .
[9] G. Scuseria,et al. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules , 1998 .
[10] P. Bruna,et al. Spectroscopy of Formaldehyde. 1. Ab Initio Studies on Singlet Valence and Rydberg States of Planar H2CO, with Emphasis on 1(.pi.,.pi.) and 1(.sigma.,.pi.) , 1995 .
[11] Johannes Grotendorst,et al. Modern methods and algorithms of quantum chemistry , 2000 .
[12] M. Petersilka,et al. DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA , 1996 .
[13] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[14] D. Chong. Recent Advances in Density Functional Methods Part III , 2002 .
[15] Evert Jan Baerends,et al. A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes , 2002 .
[16] Carole Van Caillie,et al. Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals , 2000 .
[17] Christian Ochsenfeld,et al. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme , 1997 .
[18] Benjamin T. Miller,et al. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation , 1999 .
[19] Paul Tavan,et al. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields , 1999 .
[20] N. Doltsinis,et al. Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods , 2000 .
[21] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[22] Luis Serrano-Andrés,et al. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds , 1999 .
[23] Mark Earl Casida,et al. In Recent Advances in Density-Functional Methods , 1995 .
[24] W. Domcke,et al. Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone , 1999 .
[25] M. Frisch,et al. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone , 1998 .
[26] ELIMINATION OF UNOCCUPIED-STATE SUMMATIONS IN AB INITIO SELF-ENERGY CALCULATIONS FOR LARGE SUPERCELLS , 1997, cond-mat/9803228.
[27] Nicholas C. Handy,et al. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .
[28] Trygve Helgaker,et al. Configuration-interaction energy derivatives in a fully variational formulation , 1989 .
[29] Roger D. Amos,et al. Geometric derivatives of excitation energies using SCF and DFT , 1999 .
[30] R. Dreizler,et al. Density-Functional Theory , 1990 .
[31] Testa,et al. Green's-function approach to linear response in solids. , 1987, Physical review letters.
[32] D. Clouthier,et al. The Spectroscopy of Formaldehyde and Thioformaldehyde , 1983 .
[33] M. Head‐Gordon,et al. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene , 1999 .
[34] Evert Jan Baerends,et al. A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules , 1995 .
[35] X. Gonze,et al. Adiabatic density-functional perturbation theory. , 1995, Physical review. A, Atomic, molecular, and optical physics.
[36] J. Duncan,et al. The general harmonic force field of formaldehyde , 1973 .
[37] L. D. Künne,et al. Recent Developments and Applications of Modern Density Functional Theory , 1998 .
[38] Daniel Sebastiani,et al. Generalized variational density functional perturbation theory , 2000 .
[39] W. Kohn,et al. Time-dependent density functional theory , 1990 .
[40] Poul Jørgensen,et al. Geometrical derivatives of energy surfaces and molecular properties , 1986 .
[41] A. Fetter,et al. Quantum Theory of Many-Particle Systems , 1971 .
[42] Jorge M. Seminario,et al. Recent developments and applications of modern density functional theory , 1996 .
[43] Marco Häser,et al. CALCULATION OF EXCITATION ENERGIES WITHIN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY USING AUXILIARY BASIS SET EXPANSIONS , 1997 .
[44] H. Lischka,et al. Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde , 2002 .
[45] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[46] E. Gross,et al. Density-Functional Theory for Time-Dependent Systems , 1984 .
[47] D. Marx. Ab initio molecular dynamics: Theory and Implementation , 2000 .
[48] Rubio,et al. Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors. , 1996, Physical review. B, Condensed matter.
[49] Filipp Furche,et al. Adiabatic time-dependent density functional methods for excited state properties , 2002 .
[50] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[51] N. Handy,et al. Study of excited states of furan and pyrrole by time-dependent density functional theory , 2002 .
[52] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[53] Alessandro Laio,et al. A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations , 2002 .
[54] N. Rösch,et al. Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules , 1999 .
[55] R. Ahlrichs,et al. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .
[56] Filipp Furche,et al. On the density matrix based approach to time-dependent density functional response theory , 2001 .
[57] T. Crawford,et al. The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities , 1993 .