Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Dar, Davood"'
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, know
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
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities and
Externí odkaz:
http://arxiv.org/abs/2211.09885
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structur
Externí odkaz:
http://arxiv.org/abs/2205.03691
Publikováno v:
Phys. Rev. A 104, 032821 (2021)
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real t
Externí odkaz:
http://arxiv.org/abs/2105.08656
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Akademický článek
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Autor:
Hinge, V K, Gaur, A, Dar, Davood Ah, Joshi, S K, Shrivastava, B D, Prasad, J, Srivastava, K, Jha, S N, Bhattacharyya, D, Poswal, A
Publikováno v:
Journal of Physics: Conference Series; 2013, Vol. 430 Issue 1, p012048-012051, 4p
Publikováno v:
Journal of Physics: Conference Series; 2014, Vol. 534 Issue 1, p1-1, 1p