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Magnetic circular dichroism in real-time time-dependent density functional theory
K. -M. Lee, K. Yabana, G. F. Bertsch
We apply the adiabatic time-dependent density functional theory to magnetic ci the real-space, real-time computational method. The standard formulas for the MCD response and its A…
Application of time-dependent density-functional theory to electron-ion couplng in ethylene
G. F. Bertsch, J. Giansiracusa, K. Yabana
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distrib…
Application of time-dependent density functional theory to electron-vibration coupling in benzene
A. Schnell, G. F. Bertsch, K. Yabana
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Q…
Application of time-dependent density functional theory to optical activity
K. Yabana, G. F. Bertsch
As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically…
Optical response of small carbon clusters
K. Yabana, G. F. Bertsch
We apply the time-dependent local density approximation (TDLDA) to calculate dipole excitations in small carbon clusters. A strong low-frequency mode is found which agrees well wit…