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pro vyhledávání: '"Dar, Davood B."'
Autor:
Dar, Davood B., Maitra, Neepa T.
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions, the dark 2$^1$Ag state, kno
Externí odkaz:
http://arxiv.org/abs/2410.22286
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for non-perturbative dynamics. We present a reformula
Externí odkaz:
http://arxiv.org/abs/2404.14505
Autor:
Dar, Davood B., Maitra, Neepa T.
Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [J. Chem. Phys. {\bf 1
Externí odkaz:
http://arxiv.org/abs/2309.08840
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