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Non-Equilibrium Aspects of Fission Dynamics within the Time Dependent Density Functional Theory [PDF]
EPJ Web of ConferencesWe will cover briefly the time-dependent density functional theory approach, extended to include pairing correlations, to induced fission of 238U(n,f), 241,243Pu, and 238Np, and also results on scission neutrons and a number of very nontrivial aspects of
Bulgac Aurel +3 more
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Micromachines, 2021 Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized ...
Pouya Partovi-Azar, Daniel Sebastiani
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Dissipative Time Dependent Density Functional Theory [PDF]
International Journal of Theoretical Physics, 2009 The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy, while the irreversible dynamics is described by a nonlinear diffusion equation.
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DFT and TDDFT study on spectra of B24N24 fullerene
四川大学学报. 自然科学版, 2023 The geometrical and electronic structure of B24N24 are optimized by using density functional theory (B3LYP) at the 6-31g(d) level. The results show that the geometrical structure symmetries of the optimized B24N24 clusters are S4, C2, S8, O. Based on the
GUO Ya-Jing, KU Yan-Bing, LI Xiu-Yan
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Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 more
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Molecules, 2023 Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light ...
Yujie Guo, Lingyu Zhang, Zexing Qu
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Physical Review Research, 2020 We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function.
Alexey Tal +3 more
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Charge transfer in time-dependent density functional theory [PDF]
Journal of Physics: Condensed Matter, 2017 19 pages, 7 figures, review to appear in J. Phys.
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Physical Review Research, 2020 In density functional–theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood.
Vidushi Sharma, Marivi Fernández-Serra
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Density-potential mapping in time-dependent density-functional theory [PDF]
Physical Review A, 2010 The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to non-analyticities.
Maitra, N.T. +3 more
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