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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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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Computational complexity of time-dependent density functional theory
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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Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties [PDF]
npj Computational MaterialsX-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate
Zhandos A. Moldabekov +6 more
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Time-Dependent Multilevel Density Functional Theory
Journal of Chemical Theory and ComputationWe present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini +2 more
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Density-potential mapping in time-dependent density-functional theory [PDF]
Physical Review A, 2010 The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to non-analyticities.
Maitra, N.T. +3 more
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A Brief Compendium of Time-Dependent Density Functional Theory [PDF]
Brazilian Journal of Physics, 2013 Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Ullrich, Carsten A., Yang, Zeng-hui
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Time-dependent density functional theory for quantum transport [PDF]
The Journal of Chemical Physics, 2010 Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y +6 more
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Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. [PDF]
J Chem Phys, 2022 Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the derivation and
Yang J +7 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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