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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Time-dependent density-functional theory for open systems [PDF]
Physical Review B, 2007 By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced ...
Chi Yung Yam +14 more
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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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A new challenge for time-dependent density functional theory [PDF]
Chemical Physics Letters, 2006 1 table, 5 figures submitted to Chemical Physics ...
Meta van Faassen, Kieron Burke
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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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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 ...
Guo-Jun Kang, Chao Song, Xue-Feng Ren
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High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory [PDF]
Structural Dynamics, 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
François Mauger +8 more
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Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations [PDF]
ACS OmegaNeelam Agrawal +5 more
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Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2‑(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study [PDF]
ACS Omega, 2022 Asmaa B. El-Meligy +5 more
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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation [PDF]
Molecular Physics, 2022 The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size.
J. Talbot +2 more
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