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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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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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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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.
europepmc +2 more sources
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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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
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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]
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
doaj +2 more sources
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.
europepmc +2 more sources