Long-range excitations in time-dependent density functional theory
14th Nov 2006, 01:25 GMT
Neepa T. Maitra and David G. Tempel Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency dependence of the exchange-correlation kernel is necessary for both local and charge-transfer excitations. The root of this i ... [J. Chem. Phys. 125, 184111 (2006)] published Mon Nov 13, 2006.
Long-range excitations in time-dependent density functional theory related news:
- Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional — Journal of Chemical Physics: All Topics
- Chemistry, photophysics, and ultrafast kinetics of two structurally related Schiff bases containing the naphthalene or quinoline ring — Journal of Chemical Physics: All Topics
- Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch — Journal of Chemical Physics: All Topics
- One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory — Journal of Chemical Physics: All Topics
- Band gap bowing and electron localization of Ga[sub x]In[sub 1 - x]N — Journal of Applied Physics: All Topics
- Machines straighten, camber structural steels — Machine Tools: Metalforming, shearing, folding and punching latest news on Manufacturingtalk
- Speak, memory: Research challenges theory of memory storage — EurekAlert! - Biology
- Richard Dawkins Explains Quantum Theory to a Christian — digg
- Himachal villagers surrender non-functional phones — NK India News
- Multi-functional USB hub — Ubergizmo
Latest news from Journal of Chemical Physics: All Topics:
- Structural relaxation in complex liquids: Non-Markovian dynamics in a bistable potential
- One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory
- Chemistry, photophysics, and ultrafast kinetics of two structurally related Schiff bases containing the naphthalene or quinoline ring
- Photodissociation spectroscopy of the Mg[sup +]-acetic acid complex
- Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional
- Molecular dynamics simulations of surface-initiated melting of nitromethane
- Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch
- Second harmonic generation from small gold metallic particles: From the dipolar to the quadrupolar response
- An accurate and simple quantum model for liquid water
- Calculation of smooth potential energy surfaces using local electron correlation methods