Substantial Errors from Time‐Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems
Top Cited Papers
- 11 March 2003
- journal article
- research article
- Published by Wiley in Chemphyschem
- Vol. 4 (3), 292-295
- https://doi.org/10.1002/cphc.200390047
Abstract
No abstract availableThis publication has 34 references indexed in Scilit:
- Ground and Excited States of Zinc Phthalocyanine Studied by Density Functional MethodsThe Journal of Physical Chemistry A, 2001
- On the density matrix based approach to time-dependent density functional response theoryThe Journal of Chemical Physics, 2001
- Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional TheoryJournal of the American Chemical Society, 2000
- Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilitiesThe Journal of Chemical Physics, 1998
- 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 thresholdThe Journal of Chemical Physics, 1998
- Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theoryChemical Physics Letters, 1996
- Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry, 1994
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986