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physics.chem-ph2003★ 8 cited
Oscillator strength distribution in C3H6 isomers studied with the time-dependent density functional method in the continuum
Takashi Nakatsukasa, Kazuhiro Yabana
We present photoabsorption oscillator strengths for C3H6 molecules with emphasis on the difference between isomers, cyclopropane and propylene. We use an iterative numerical method…
physics.chem-ph2000
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…
physics.chem-ph2000★ 97 cited
Photoabsorption spectra in the continuum of molecules and atomic clusters
Takashi Nakatsukasa, Kazuhiro Yabana
We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our form…