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Xavier Blase
Philosophical Transactions of the Royal Society A, 2014
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Electronic excitations: density-functional versus many-body Green’s-function approaches
A. Rubio, Lucia Reining
Reviews of Modern Physics, 2002
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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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Density functional methods for excited states: equilibrium structure and electronic spectra
Dmitrij Rappoport
2000
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III. Density functional methods for excited States: Equilibrium structure and electronic spectra
Dmitrij Rappoport
Theoretical and Computational Chemistry, 2005
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Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
Xavier Blase
Journal of Materials Science, 2012
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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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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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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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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 density functional theory employing optimized effective potentials
Rodney Bartlett
The Journal of Chemical Physics, 2002
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Excitation energies in density functional theory: An evaluation and a diagnostic test
Trygve Helgaker
2008
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Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
Roi Baer
Physical Review B, 2011
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Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP
Vivek Sundaram
2019
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Exploring foundations of time-independent density functional theory for excited states
Prasanjit Samal
Journal of Physics B: Atomic, Molecular and Optical Physics, 2006
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Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond
Ursula Rothlisberger
2010
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Excitation energies of molecules within time-independent density functional theory
Manoj Harbola
2014
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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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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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Excited-state density functional theory
Prasanjit Samal
Journal of Physics: Conference Series, 2012
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Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory
Xavier Blase
Physical Review B
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Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
Friedhelm Bechstedt
Physical Review B, 2005
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Theoretical photochemistry of the photochromic molecules based on density functional theory methods
Artëm E Masunov
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2009
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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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Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism
Paul Brumer
The Journal of Chemical Physics, 2016
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Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor–acceptor systems. Part I
Eric Perpète
The Journal of Chemical Physics, 2002
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Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
Kimihiko Hirao
Chemical Physics Letters, 2007
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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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Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
Björn Baumeier
Journal of Chemical Theory and Computation, 2012
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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
Leonardo Bernasconi
Chemical Physics Letters, 2004
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