Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach (original) (raw)
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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Density-functional based tight-binding: an approximate DFT method
Helio Anderson Duarte
Journal of the Brazilian Chemical Society, 2009
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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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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Vitalij Lutsker
The Journal of Chemical Physics, 2015
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Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation
Jeng-Da Chai
The Journal of Chemical Physics, 2020
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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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Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods
Peifeng Su
The Journal of Chemical Physics, 2021
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Range-separated hybrid functionals in the density functional-based tight-binding method
Vitalij Lutsker
2015
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Tight-binding approach to time-dependent density-functional response theory
Marcus Elstner
2001
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A highly efficient ab initio tight-binding-like approximate density-functional theory quantum mechanical method
Aatto Laaksonen
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Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems †
Jan Rezáč
The Journal of Physical Chemistry A, 2007
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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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A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method
Aatto Laaksonen
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Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation
Wenjian Liu
The Journal of Chemical Physics, 2011
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Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N[sub 2]
Marcel Nooijen
The Journal of Chemical Physics, 2004
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Noncovalently bound excited-state dimers: a perspective on current time-dependent Density Functional Theory approaches applied to aromatic excimer models
Amy Hancock
2022
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Density Functional Theory Based Study of Molecular Interactions, Recognition, Engineering, and Quantum Transport in π Molecular Systems
Kwang Soo Kim
Accounts of Chemical Research, 2014
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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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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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Development of Methods for Reducing the Cost of Density Functional Theory and Time-Dependent Density Functional theory
samuel hernandez
2015
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A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
William Goddard
Proceedings of the National Academy of Sciences, 2011
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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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Improving Results by Improving Densities: Density-Corrected Density Functional Theory
Stefan Vuckovic
Journal of the American Chemical Society
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Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states
Mark E. Casida, Andrei Ipatov
Journal of Molecular Structure-theochem, 2009
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Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications
Ulf Wahlgren
Chemical Physics Letters, 2001
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Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation
Todd Martinez
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Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules
Brett Dunlap
Multiscale Simulation Methods for Nanomaterials, 2007
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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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