Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

(2017) M Gerosa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

(2017) Tuan Anh Pham et al.   Science Advances

Lattice polarization effects on the screened Coulomb interaction W of the GW approximation

(2017) Walter R. L. Lambrecht et al.   PHYSICAL REVIEW MATERIALS

Optimizing surface defects for atomic-scale electronics: Si dangling bonds

(2017) Peter Scherpelz et al.   PHYSICAL REVIEW MATERIALS

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of γ-Monoclinic WO3

(2016) Matteo Gerosa et al.   Journal of Physical Chemistry C

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Photoelectron Spectra of Aqueous Solutions from First Principles

(2016) Alex P. Gaiduk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

(2015) Matteo Gerosa et al.   JOURNAL OF CHEMICAL PHYSICS

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

(2015) Matteo Gerosa et al.   JOURNAL OF CHEMICAL PHYSICS

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

(2015) R. Webster et al.   JOURNAL OF CHEMICAL PHYSICS

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

Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix

(2015) Anil Damle et al.   Journal of Chemical Theory and Computation

First-principles determination of defect energy levels through hybrid density functionals andGW

(2015) Wei Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Accurate band gaps of extended systems via efficient vertex corrections inGW

(2015) Wei Chen et al.   PHYSICAL REVIEW B

Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure

(2015) G. Antonius 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

The effects of screening length in the non-local screened-exchange functional

(2014) Yuzheng Guo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals andG0W0

(2014) Karim Steiner et al.   PHYSICAL REVIEW B

Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study

(2014) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Band-edge positions inGW: Effects of starting point and self-consistency

(2014) Wei Chen et al.   PHYSICAL REVIEW B

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

(2014) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

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

Ionization Potentials of Solids: The Importance of Vertex Corrections

(2014) Andreas Grüneis et al.   PHYSICAL REVIEW LETTERS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

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

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

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

(2013) David Waroquiers et al.   PHYSICAL REVIEW B

Gap renormalization of molecular crystals from density-functional theory

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

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Long-range correction for density functional theory

(2013) Takao Tsuneda et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals andGWapproximation in the FLAPW method

(2012) Christoph Friedrich et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical and electronic properties of Si3N4andα-SiO2

(2012) G. Kresse et al.   PHYSICAL REVIEW B

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

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

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

On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

(2012) Fabien Tran   PHYSICS LETTERS A

Improved hybrid functional for solids: The HSEsol functional

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

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

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

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs

(2010) Tomomi Shimazaki 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

Enhanced static approximation to the electron self-energy operator for efficient calculation of quasiparticle energies

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Screened exchange density functional applied to solids

(2010) Stewart J. Clark et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

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

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

Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedralIn2O3

(2009) P. D. C. King et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Band structure calculations based on screened Fock exchange method

(2008) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

Structural Evolution of Corundum at High Temperatures

(2008) Saki Kondo et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

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

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

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