Results 11 to 20 of about 156,250 (254)
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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Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory
, 2023 Time-dependent density functional theory (TD-DFT) is the most widely-used electronic structure method for excited states, due to a favorable combination of low cost and (in many contexts) semi-quantitative accuracy.
John, Herbert
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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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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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, 2020 In this work, we report a scheme to evaluate and analysis of energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations.
Qin, Wu +9 more
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, 2021 We provide a proof-of-principle demonstration of the first dual-spectroscopic method for direct and real-time observation of mechanochemical reactions by ball milling, supported by high-level molecular and periodic density-functional theory (DFT ...
Patrick A., Julien +6 more
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, 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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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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Computational complexity of time-dependent density functional theory
New Journal of Physics, 2014 Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn-Sham system), which can reproduce the one-electron ...
Whitfield, James D. +4 more
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, 2007 In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory.
yan@ust.hk +5 more
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