Design of low band gap polymers employing density functional theory?hybrid functionals ameliorate band gap problem
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November 1997
Multiscale Modelling of Organic and Hybrid Photovoltaics
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January 2014
Application of the Green’s functions method to the study of the optical properties of semiconductors
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December 1988
A Brief Compendium of Time-Dependent Density Functional Theory
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July 2013
Combining long-range configuration interaction with short-range density functionals
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August 1997
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
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June 2012
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004
Orbital gap predictions for rational design of organic photovoltaic materials
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July 2014
Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
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June 2015
Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
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April 2014
Mesoscopic Features of Charge Generation in Organic Semiconductors
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July 2014
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
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June 2014
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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April 2012
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
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April 2014
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994
Electronic and Optical Structure of Wurtzite CuInS 2
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June 2014
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
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June 2013
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
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January 2013
Novel metal–organic framework linkers for light harvesting applications
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January 2014
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
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February 2002
Hybrid functionals based on a screened Coulomb potential
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May 2003
Resonant nonlinear polarizabilities in the time-dependent density functional theory
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November 2003
Time-dependent density functional theory: Past, present, and future
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August 2005
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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June 2006
Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?
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July 2008
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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February 2009
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993
Optical absorption spectra of gold clusters Au n (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning
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September 2012
Deviations from piecewise linearity in the solid-state limit with approximate density functionals
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January 2015
Momentum-space formalism for the total energy of solids
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November 1979
Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
Faber, C.; Boulanger, P.; Attaccalite, C.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2013.0271
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March 2014
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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August 1965
Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors
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July 1976
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
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October 1986
Temperature dependence of the dielectric function and interband critical points in silicon
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September 1987
Generalized Kohn-Sham schemes and the band-gap problem
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February 1996
Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
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November 1997
Electron-hole excitations and optical spectra from first principles
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August 2000
Ab initio calculation of the electronic and optical properties of solid pentacene
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March 2003
Ab initio calculation of the exchange-correlation kernel in extended systems
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October 2003
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
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April 2004
Dielectric properties and excitons for extended systems from hybrid functionals
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September 2008
Koopmans’ condition for density-functional theory
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September 2010
First-principles optical response of semiconductors and oxide materials
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May 2011
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
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August 2011
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
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March 2012
Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
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November 2012
Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
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May 2013
Gap renormalization of molecular crystals from density-functional theory
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August 2013
Experimental and theoretical electronic structure of quinacridone
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August 2014
Simple screened exact-exchange approach for excitonic properties in solids
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July 2015
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
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December 2010
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
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October 2011
Reliability of Hybrid Functionals in Predicting Band Gaps
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November 2011
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
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November 2012
Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
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April 2015
First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals
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April 2015
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
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May 1995
Electron-Hole Excitations in Semiconductors and Insulators
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September 1998
Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory
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January 2002
Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel
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August 2002
Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory
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July 2003
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra
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December 2003
Electronic excitations: density-functional versus many-body Green’s-function approaches
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June 2002
Orbital-dependent density functionals: Theory and applications
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January 2008
Tuned Range-Separated Hybrids in Density Functional Theory
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March 2010
Optical Constants of Magnesium Oxide and Lithium Fluoride in the Far Ultraviolet*
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January 1967