Results 11 to 20 of about 124,317 (258)
New developments in fission studies within the time-dependent density functional theory framework [PDF]
EPJ Web of Conferences, 2023 We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital angular momentum and
Bulgac Aurel
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Progress in Time-Dependent Density-Functional Theory [PDF]
Annual Review of Physical Chemistry, 2012 The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state.
Casida, M. E., Huix-Rotllant, M.
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Time Evolution of Plasmonic Features in Pentagonal Ag Clusters
Molecules, 2023 In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited ...
Nicola Domenis +5 more
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Time-dependent density-functional theory for superfluids [PDF]
Europhysics Letters (EPL), 2001 A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged superconductor, Hohenberg-Kohn-Sham-type theorems are proved for gauge-invariant densities and a set of Bogolubov ...
CHIOFALO, MARIA LUISA, Tosi MP
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Fountain Journal of Natural and Applied Sciences (FUJNAS), 2017 Time Dependent Density Functional Theory (TD-DFT/B3LYP/6-31G*) calculations have been performed on the optimized structure of 2, 3-diphenylcyclopropenone (DPCP) in the UV region of the spectra; giving energies, oscillator strength, dipole moment, µ and ...
N. O. Obi-Egbedi, M. D. Adeoye
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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
npj Computational Materials, 2023 Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics.
Lionel Lacombe, Neepa T. Maitra
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Modeling of plasmonic properties of nanostructures for next generation solar cells and beyond
Advances in Physics: X, 2021 Plasmonic particles and nanostructures are widely used in photovoltaic and photonics. Surface plasmons were found to enhance different types of solar cells including plasmonic DSSCs, plasmonic solid semiconductor solar cells, plasmonic organic solar ...
Sergei Manzhos +3 more
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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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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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