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 ...
Biaggne A +4 more
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Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals [PDF]
Physical Review Research, 2020 We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function.
Alexey Tal +3 more
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Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. [PDF]
J Chem Theory Comput, 2020 Quantum chemical calculations are important for elucidating light-capturing mechanisms in photobiological systems. The time-dependent density functional theory (TDDFT) has become a popular methodology due to its balance between accuracy and computational
Shao Y, Mei Y, Sundholm D, Kaila VRI.
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Demonstration of initial-state dependence in time-dependent density-functional theory [PDF]
, 2001 Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use.
Neepa T. Maitra, Kieron Burke
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On the 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.
C. Woodward +8 more
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Time-Dependent Density Functional Theory
, 2014 The basic general concepts of time-dependent density functional theory (TDDFT) are briefly outlined before focusing on the linear response formalism in this framework (LR-TDDFT). A number of approximations and connections with other methods are discussed.
N. Doltsinis
semanticscholar +4 more sources
Conserving Approximations in Time-Dependent Density Functional Theory [PDF]
Physical Review B, 2005 In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory.
A. L. Fetter +14 more
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Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches. [PDF]
Front Chem, 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 ...
De Santis M, Vallet V, Gomes ASP.
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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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