Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations [PDF]
, 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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Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations [PDF]
, 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
core +1 more source
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-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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A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations [PDF]
, 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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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
doaj +1 more source
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
doaj +3 more sources
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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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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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
doaj +1 more source