Related references
Note: Only part of the references are listed.Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
Toni M. Maier et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
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
M. Gerosa et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2018)
Dielectric Screening Meets Optimally Tuned Density Functionals
Leeor Kronik et al.
ADVANCED MATERIALS (2018)
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
Arun K. Manna et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Local Hybrid Density Functional for Interfaces
Pedro Borlido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Electron affinity of liquid water
Alex P. Gaiduk et al.
NATURE COMMUNICATIONS (2018)
Quantum-mechanical condensed matter simulations with CRYSTAL
Roberto Dovesi et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Koopmans-Compliant Spectral Functionals for Extended Systems
Ngoc Linh Nguyen et al.
PHYSICAL REVIEW X (2018)
Combining Wave Function Methods with Density Functional Theory for Excited States
Soumen Ghosh et al.
CHEMICAL REVIEWS (2018)
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
Wei Chen et al.
PHYSICAL REVIEW MATERIALS (2018)
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
Matteo Gerosa et al.
NATURE MATERIALS (2018)
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
Tyler J. Smart et al.
PHYSICAL REVIEW MATERIALS (2018)
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
Nicholas P. Brawand et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS2
Kaiyuan Yao et al.
PHYSICAL REVIEW LETTERS (2017)
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
Tuan Anh Pham et al.
SCIENCE ADVANCES (2017)
Adaptively Compressed Exchange Operator
Lin Lin
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Photoelectron Spectra of Aqueous Solutions from First Principles
Alex P. Gaiduk et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere et al.
SCIENCE (2016)
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
Nicholas P. Brawand et al.
PHYSICAL REVIEW X (2016)
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
Hosung Seo et al.
SCIENTIFIC REPORTS (2016)
Nonempirical range-separated hybrid functionals for solids and molecules
Jonathan H. Skone et al.
PHYSICAL REVIEW B (2016)
Optimization algorithm for the generation of ONCV pseudopotentials
Martin Schlipf et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constants
Tomomi Shimazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides
Matteo Gerosa et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems
William Dawson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
Anna Maria Ferrari et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Large Scale GW Calculations
Marco Govoni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
Robert A. DiStasio et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Koopmans-compliant functionals and their performance against reference molecular data
Giovanni Borghi et al.
PHYSICAL REVIEW B (2014)
Self-consistent hybrid functional for condensed systems
Jonathan H. Skone et al.
PHYSICAL REVIEW B (2014)
Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study
T. Anh Pham et al.
APPLIED PHYSICS LETTERS (2013)
Band structures and nitrogen doping effects in zinc titanate photocatalysts
Jose C. Conesa
CATALYSIS TODAY (2013)
Efficient Computation of Hartree-Fock Exchange Using Recursive Subspace Bisection
Francois Gygi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter
David Koller et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2013)
Electronic structure of boron nitride sheets doped with carbon from first-principles calculations
Natalia Berseneva et al.
PHYSICAL REVIEW B (2013)
Gap renormalization of molecular crystals from density-functional theory
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2013)
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
Jonathan E. Moussa et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2
Tawinan Cheiwchanchamnangij et al.
PHYSICAL REVIEW B (2012)
Defect levels through hybrid density functionals: Insights and applications
Audrius Alkauskas et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques et al.
PHYSICAL REVIEW B (2011)
Energy band structure calculations based on screened Hartree-Fock exchange method: Si, AlP, AlAs, GaP, and GaAs
Tomomi Shimazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Koopmans' springs to life
Ulrike Salzner et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Electric displacement as the fundamental variable in electronic-structure calculations
Massimiliano Stengel et al.
NATURE PHYSICS (2009)
Order-N implementation of exact exchange in extended insulating systems
Xifan Wu et al.
PHYSICAL REVIEW B (2009)
Compact Representations of Kohn-Sham Invariant Subspaces
Francois Gygi
PHYSICAL REVIEW LETTERS (2009)
Band structure calculations based on screened Fock exchange method
Tomomi Shimazaki et al.
CHEMICAL PHYSICS LETTERS (2008)
Architecture of Qbox: A scalable first-principles molecular dynamics code
F. Gygi
IBM JOURNAL OF RESEARCH AND DEVELOPMENT (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations
Audrius Alkauskas et al.
PHYSICAL REVIEW LETTERS (2008)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate polarization within a unified Wannier function formalism
M Stengel et al.
PHYSICAL REVIEW B (2006)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First-principles computation of material properties: the ABINIT software project
X Gonze et al.
COMPUTATIONAL MATERIALS SCIENCE (2002)
Ab initio molecular dynamics in a finite homogeneous electric field -: art. no. 157602
P Umari et al.
PHYSICAL REVIEW LETTERS (2002)
First-principles approach to insulators in finite electric fields -: art. no. 117602
I Souza et al.
PHYSICAL REVIEW LETTERS (2002)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Share Paper
