Results 41 to 50 of about 827,605 (367)
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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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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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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Excitation energies from time-dependent density-functional theory. [PDF]
Physical Review Letters, 1996 The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied.
M. Petersilka, E. Gross, K. Burke
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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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Time-dependent density-matrix functional theory for biexcitonic phenomena [PDF]
, 2010 We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the normal orbital ...
Carsten A. Ullrich +10 more
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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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Time-dependent density functional theory beyond the adiabatic local density approximation [PDF]
, 1997 In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of viscoelastic stresses
A. vom Felde +24 more
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Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping [PDF]
, 2002 We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
Capelle, K., Gyorffy, B. L.
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