Time-dependent current density functional theory on a lattice [PDF]
Physical Review B, 2010 A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear lattice Schr ...
E. A. Coddington, I. V. Tokatly
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Pairing dynamics and time dependent density functional theory [PDF]
Acta Physica Polonica B, 2018 We discuss issues related to pairing dynamics in nuclear large amplitude collective motion. The examples of effects which are not properly described within BCS theory are presented.
Grineviciute, J. +2 more
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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. [PDF]
J Chem Theory Comput, 2019 In this work, we present a general method for predicting phosphorescence rates and spectra for molecules using time-dependent density functional theory (TD-DFT) and a path integral approach for the dynamics that relies on the harmonic oscillator ...
de Souza B, Farias G, Neese F, Izsák R.
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Double‐pole approximation in time‐dependent density functional theory [PDF]
, 2006 A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an illustration of how
Heiko Appel, E. K. U. Gross, K. Burke
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Relaxation in Time-Dependent Current-Density-Functional Theory [PDF]
Physical Review Letters, 2006 4 pages, 2 figures, Revtex4.
Roberto D’Agosta, Giovanni Vignale
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Nonadiabatic electron dynamics in time-dependent density-functional theory [PDF]
, 2006 Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t').
Carsten A. Ullrich, I. V. Tokatly
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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane [PDF]
, 2007 The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for the ...
Felipe Córdova +5 more
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Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study. [PDF]
Molecules, 2016 The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin ...
Kang GJ, Song C, Ren XF.
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Time-dependent density-functional theory for extended systems [PDF]
Reports on Progress in Physics, 2007 For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrodinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrodinger ...
Silvana Botti +3 more
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High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory. [PDF]
Struct Dyn, 2019 We demonstrate high-harmonic spectroscopy in many-electron molecules using time-dependent density-functional theory. We show that a weak attosecond-pulse-train ionization seed that is properly synchronized with the strong driving mid-infrared laser field
Mauger F +8 more
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