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
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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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Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations [PDF]
, 2020 Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.
Qin, Wu +9 more
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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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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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Long-Time Behaviour of Time-Dependent Density Functional Theory [PDF]
Archive for Rational Mechanics and Analysis, 2021 Minor ...
Fabio Pusateri, Israel Michael Sigal
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Subsystem real-time time dependent density functional theory [PDF]
The Journal of Chemical Physics, 2015 We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems.
Alisa Krishtal +2 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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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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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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