Results 11 to 20 of about 811,421 (270)
Excitations in Time-Dependent Density-Functional Theory [PDF]
Physical Review Letters, 2003 An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not.
Appel, H., Gross, E. K. U., Burke, K.
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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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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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Continuum states from time-dependent density functional theory [PDF]
The Journal of Chemical Physics, 2005 Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived in one dimension.
Wasserman, Adam +2 more
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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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Time-dependent density-functional theory [PDF]
Physical Chemistry Chemical Physics, 2009 Editorial.-- El pdf es la versión post-print.
Rubio, Angel, Marques, Miguel A. L.
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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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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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