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

Benchmark of Bethe-Salpeter for Triplet Excited-States

(2017) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

(2016) Fabien Bruneval et al.   COMPUTER PHYSICS COMMUNICATIONS

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes

(2016) Tonatiuh Rangel et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

(2016) Joseph W. Knight et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

(2016) Lukas Gallandi et al.   Journal of Chemical Theory and Computation

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

(2015) Fabien Bruneval et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

(2015) Barry Moore et al.   Journal of Chemical Theory and Computation

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

(2015) Stephan P.A. Sauer et al.   MOLECULAR PHYSICS

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach

(2014) Paul Boulanger et al.   Journal of Chemical Theory and Computation

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules

(2014) Benjamin Helmich et al.   Computational and Theoretical Chemistry

Singlet Exciton Fission Photovoltaics

(2013) Jiye Lee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Recent Advances in Singlet Fission

(2013) Millicent B. Smith et al.   Annual Review of Physical Chemistry

Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes

(2013) Emilie B. Guidez et al.   Journal of Physical Chemistry C

Gap renormalization of molecular crystals from density-functional theory

(2013) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

(2010) Stefan Knippenberg et al.   MOLECULAR PHYSICS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

(2009) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Larger Acenes: Versatile Organic Semiconductors

(2007) John E. Anthony   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION