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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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Conserving Approximations in Time-Dependent Density Functional Theory [PDF]
, 2005 In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory.
A. L. Fetter +14 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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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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Fragment-Based Time-Dependent Density Functional Theory
Physical Review Letters, 2013 Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Mosquera, Martin A. +2 more
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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
J D Whitfield +4 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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Exact subsystem time-dependent density-functional theory [PDF]
The Journal of Chemical Physics, 2019 In this communication, we show that coupled subsystem time-dependent density functional theory (subsystem TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] in combination with projection-based embedding (PbE) is an exact subsystem theory in the sense that supermolecular TDDFT excitation energies can exactly be restored.
Johannes Tölle +2 more
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