Tight-binding approach to time-dependent density-functional response theory (original) (raw)
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
Xiujun Wang
Physical Review B, 2007
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Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Fabio Trani
Journal of Chemical Theory and Computation, 2011
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Time-dependent density-functional theory for molecules and molecular solids
Mark E. Casida
Journal of Molecular Structure-theochem, 2009
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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Adriel Garcia
Journal of Chemical Theory and Computation, 2017
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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding
Johannes Frenzel, Lucas Visscher
Journal of Chemical Theory and Computation, 2015
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Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
Adriel Garcia
Journal of Chemical Theory and Computation, 2013
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Multi-configuration time-dependent density-functional theory based on range separation
Hans Jørgen Aagaard Jensen
The Journal of Chemical Physics, 2013
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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
Mark E. Casida, Andrei Ipatov, A. Rubio
Chemical Physics, 2010
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Progress in Time-Dependent Density-Functional Theory
Mark Casida
Annual Review of Physical Chemistry, 2012
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Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States
Samat Tussupbayev
Journal of Chemical Theory and Computation, 2015
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Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations
Yihan Shao
2020
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Time-dependent density functional theory employing optimized effective potentials
Rodney Bartlett
The Journal of Chemical Physics, 2002
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Charge-Transfer-Like π fπ * Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
nataly kuritz
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Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems
Bryan M Wong
2022
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Development of Methods for Reducing the Cost of Density Functional Theory and Time-Dependent Density Functional theory
samuel hernandez
2015
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Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
nataly kuritz
Journal of Chemical Theory and Computation, 2011
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Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms
Xavier Blase
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014
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Prediction of two photon absorption properties for large organic molecules using time-dependent density functional theory
Artëm E Masunov
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Roi Baer
Journal of the American Chemical Society, 2009
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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
Róbert Izsák
Journal of Chemical Theory and Computation, 2019
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Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
Valérie Wathelet, Eric Perpète
Journal of Chemical Theory and Computation, 2009
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A comparison of density functional theory (DFT) methods for estimating the singlet–triplet (S0–T1) excitation energies of benzene and polyacenes
Kaya Forest
Computational and Theoretical Chemistry, 2011
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An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation
Tonatiuh Rangel
The Journal of chemical physics, 2017
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Molecular dynamics in electronically excited states using time-dependent density functional theory
Ursula Rothlisberger
Molecular Physics, 2005
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An efficient hybrid scheme for time dependent density functional theory
A. Fortunelli
The Journal of Chemical Physics, 2020
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Double excitations and state-to-state transition dipoles in π-π^{∗} excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods
Artëm E Masunov
Physical Review A, 2008
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Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint
Andrei Ipatov, Mark E. Casida
Journal of Molecular Structure-theochem, 2006
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