Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

From Short Conjugated Oligomers to Conjugated Polymers. Lessons from Studies on Long Conjugated Oligomers

(2010) Sanjio S. Zade et al.   ACCOUNTS OF CHEMICAL RESEARCH

Semiconducting polymers: the Third Generation

(2010) Alan J. Heeger   CHEMICAL SOCIETY REVIEWS

Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional

(2010) Sylvain Chabbal et al.   JOURNAL OF CHEMICAL PHYSICS

Rung 3.5 density functionals

(2010) Benjamin G. Janesko   JOURNAL OF CHEMICAL PHYSICS

Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

(2010) Kazim E. Yousaf et al.   Journal of Chemical Theory and Computation

Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Electronic band structure of alternating fluorene-oxadiazole conjugated copolymer – A 1D solid-state DFT study

(2010) Lin Ling et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

(2010) C. M. Zicovich-Wilson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

“Plastic” Solar Cells: Self-Assembly of Bulk Heterojunction Nanomaterials by Spontaneous Phase Separation

(2009) Jeffrey Peet et al.   ACCOUNTS OF CHEMICAL RESEARCH

First principles elaboration of low band gap ladder-type polymers

(2009) Simon Pesant et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of semiconductor band gaps with the M06-L density functional

(2009) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential

(2009) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

A simple nonlocal model for exchange

(2009) Benjamin G. Janesko   JOURNAL OF CHEMICAL PHYSICS

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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?

(2008) Artur F. Izmaylov et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic Evolution of Poly(3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals

(2008) Eung-Gun Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Poly(thieno[3,4-b]furan), a New Low Band Gap Polymer: Experiment and Theory

(2008) Arvind Kumar et al.   MACROMOLECULES

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Polymer–Fullerene Composite Solar Cells

(2007) Barry C. Thompson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION