Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations [PDF]
, 2022 We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov +2 more
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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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Excitations in Time-Dependent Density-Functional Theory [PDF]
Physical Review Letters, 2003 4 pages, 1 ...
Appel, H., Gross, E. K. U., Burke, K.
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Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory [PDF]
, 2023 Time-dependent density functional theory (TD-DFT) is the most widely-used electronic structure method for excited states, due to a favorable combination of low cost and (in many contexts) semi-quantitative accuracy.
John, Herbert
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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
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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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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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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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