Computational complexity of time-dependent density functional theory [PDF]
New Journal of Physics, 2014 Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield +4 more
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Solitons in Nuclear Time-Dependent Density Functional Theory [PDF]
Frontiers in Physics, 2020 The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
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Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations [PDF]
Molecules, 2021 The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne +4 more
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Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches [PDF]
Frontiers in Chemistry, 2022 In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density embedding time-dependent density functional theory (rt-TDDFT-in-DFT FDE ...
Matteo De Santis +2 more
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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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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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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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