Results 31 to 40 of about 25,810,607 (294)
Autoionizing resonances in time-dependent density functional theory [PDF]
Physical Chemistry Chemical Physics, 2009 Autoionizing resonances that arise from the interaction of a bound single-excitation with the continuum can be accurately captured with the presently used approximations in time-dependent density functional theory (TDDFT), but those arising from a bound double excitation cannot.
Krueger, August J., Maitra, Neepa T.
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Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids [PDF]
, 2019 We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as ...
Stefan, Zahn +2 more
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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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Relaxation in Time-Dependent Current-Density-Functional Theory [PDF]
Physical Review Letters, 2006 4 pages, 2 figures, Revtex4.
D'Agosta, Roberto +1 more
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Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
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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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A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations [PDF]
, 2020 Real time time dependent density functional theory (rt-TDDFT) has now been used to study a wide range of problems, from optical excitation, to charge transfer, to ion collision, to ultrafast phase transition.
Lin-Wang, Wang
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Size-Dependent Errors in Real-Time Electron Density Propagation [PDF]
, 2023 Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka +3 more
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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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