Double excitations within time-dependent density functional theory linear response.
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Kieron Burke | Fan Zhang | K. Burke | N. Maitra | R. Cave | Robert J Cave | Neepa T Maitra | Fan Zhang | R. J. Cave
[1] Richard M. Martin,et al. Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals , 2002 .
[2] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[3] Ernest R Davidson. Modern Electronic Structure Theory And Applications In Organic Chemistry , 1997 .
[4] John P. Perdew,et al. Erratum: Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [Phys. Rev. Lett. 82, 2544 (1999)] , 1999 .
[5] Dennis R. Salahub,et al. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold , 1998 .
[6] B. Kohler,et al. Linear Polyene Electronic Structure and Spectroscopy , 1974 .
[7] M. Head‐Gordon,et al. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene , 2001 .
[8] Local exchange-correlation vector potential with memory in Time-Dependent Density Functional Theory: the generalized hydrodynamics approach , 2002, cond-mat/0209617.
[9] Robert J. Cave,et al. On the Vertical and Adiabatic Excitation Energies of the 21Ag State of trans-1,3-Butadiene , 2000 .
[10] Görling,et al. Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion. , 1993, Physical review. B, Condensed matter.
[11] Kieron Burke,et al. Memory in time-dependent density functional theory. , 2002, Physical review letters.
[12] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[13] E K U Gross,et al. Excitations in time-dependent density-functional theory. , 2003, Physical review letters.
[14] Nicholas C. Handy,et al. On the determination of excitation energies using density functional theory , 2000 .
[15] M. Petersilka,et al. Molecular excitation energies from time-dependent density functional theory , 2000 .
[16] M. Petersilka,et al. DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA , 1996 .
[17] Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory , 1999, cond-mat/9905119.
[18] Walter Kohn,et al. Nobel Lecture: Electronic structure of matter-wave functions and density functionals , 1999 .
[19] Roland Lindh,et al. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .
[20] George F. Bertsch,et al. Time-dependent local-density approximation in real time , 1996 .
[21] E. Gross,et al. Density-Functional Theory for Time-Dependent Systems , 1984 .
[22] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[23] R. Bartlett,et al. Coupled‐cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene , 1996 .
[24] So Hirata,et al. Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character , 1999 .
[25] Nicholas C. Handy,et al. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .
[26] Center of mass and relative motion in time dependent density functional theory. , 1994, Physical review letters.
[27] M. Scheffler,et al. Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. , 2002, Physical review letters.
[28] Kohn,et al. Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory. , 1996, Physical review letters.
[29] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[30] Bertsch,et al. Time-dependent local-density approximation in real time. , 1996, Physical review. B, Condensed matter.
[31] Luis Serrano-Andrés,et al. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds , 1999 .
[32] Excitation energies from density functional perturbation theory , 1997, cond-mat/9707304.
[33] M. Petersilka,et al. Excitation energies from time-dependent density-functional theory. , 1996 .