Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems

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

Structural and Electronic Properties of Photoexcited TiO2 Nanoparticles from First Principles

(2015) Francesca Nunzi et al.   Journal of Chemical Theory and Computation

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

(2015) Anna Maria Ferrari et al.   Journal of Chemical Theory and Computation

Large Scale GW Calculations

(2015) Marco Govoni 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

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

(2015) Matteo Gerosa et al.   PHYSICAL REVIEW B

Simple screened exact-exchange approach for excitonic properties in solids

(2015) Zeng-hui Yang et al.   PHYSICAL REVIEW B

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

(2015) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional

(2015) J. A. Berger   PHYSICAL REVIEW LETTERS

Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme

(2015) Santiago Rigamonti et al.   PHYSICAL REVIEW LETTERS

turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

(2014) Xiaochuan Ge et al.   COMPUTER PHYSICS COMMUNICATIONS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation

(2014) Dario Rocca et al.   Journal of Chemical Theory and Computation

Theoretical unification of hybrid-DFT andDFT + Umethods for the treatment of localized orbitals

(2014) Viktor Ivády et al.   PHYSICAL REVIEW B

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN

(2014) J. L. Lyons et al.   PHYSICAL REVIEW B

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory

(2014) Fabio Caruso et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter

(2013) David Koller et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study

(2013) Márton Vörös et al.   PHYSICAL REVIEW B

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

Gap renormalization of molecular crystals from density-functional theory

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

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

Progress in Time-Dependent Density-Functional Theory

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

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

(2012) Jonathan E. Moussa et al.   JOURNAL OF CHEMICAL PHYSICS

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

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Carrier multiplication between interacting nanocrystals for fostering silicon-based photovoltaics

(2012) Marco Govoni et al.   Nature Photonics

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved Electronic Excitation Energies from Shape-Corrected Semilocal Kohn-Sham Potentials

(2012) Alex P. Gaiduk et al.   PHYSICAL REVIEW LETTERS

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

(2011) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Hole Localization in Molecular Crystals from Hybrid Density Functional Theory

(2011) Na Sai et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

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

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

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

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

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

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

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

(2009) Elon Weintraub et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Iterative calculations of dielectric eigenvalue spectra

(2009) Hugh F. Wilson et al.   PHYSICAL REVIEW B

First-principles calculations of the dielectric properties of silicon nanostructures

(2008) S. Hamel et al.   APPLIED PHYSICS LETTERS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient iterative method for calculations of dielectric matrices

(2008) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS