Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
|
journal
|
December 2010 |
Fundamentals of Semiconductors
|
book
|
January 2010 |
A comparison of the accuracy of different functionals
|
journal
|
November 1995 |
Dielectric Screening Meets Optimally Tuned Density Functionals
|
journal
|
April 2018 |
Accurate polarization within a unified Wannier function formalism
|
journal
|
February 2006 |
Fundamental Energy Gaps of AlAs and Alp from Photoluminescence Excitation Spectra
|
journal
|
December 1973 |
Koopmans-compliant functionals and their performance against reference molecular data
|
journal
|
August 2014 |
Ab initio molecular simulations with numeric atom-centered orbitals
|
journal
|
November 2009 |
Electron affinity of liquid water
|
journal
|
January 2018 |
Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS 2
|
journal
|
August 2017 |
Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
|
journal
|
October 2013 |
ABINIT: First-principles approach to material and nanosystem properties
|
journal
|
December 2009 |
Theory of polarization of crystalline solids
|
journal
|
January 1993 |
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
|
journal
|
July 2018 |
Order- N implementation of exact exchange in extended insulating systems
|
journal
|
February 2009 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
journal
|
January 1988 |
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
|
journal
|
February 2016 |
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
|
journal
|
May 2012 |
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
|
journal
|
May 2018 |
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides
|
journal
|
October 2015 |
Koopmans-Compliant Spectral Functionals for Extended Systems
|
journal
|
May 2018 |
Adaptively Compressed Exchange Operator
|
journal
|
April 2016 |
Electric displacement as the fundamental variable in electronic-structure calculations
|
journal
|
February 2009 |
Ground State of the Electron Gas by a Stochastic Method
|
journal
|
August 1980 |
Photoelectron Spectra of Aqueous Solutions from First Principles
|
journal
|
May 2016 |
Band structures and nitrogen doping effects in zinc titanate photocatalysts
|
journal
|
June 2013 |
Density-Functional Theory of the Electronic Structure of Molecules
|
journal
|
October 1995 |
The SIESTA method for ab initio order- N materials simulation
|
journal
|
March 2002 |
Band offsets and dielectric properties of the amorphous Si 3 N 4 /Si(100) interface: A first-principles study
|
journal
|
June 2013 |
Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
|
journal
|
June 2015 |
Quantum Dielectric Theory of Electronegativity in Covalent Systems. I. Electronic Dielectric Constant
|
journal
|
June 1969 |
Density and refractive index of solid layers of noble gases and sulphur hexafluoride
|
journal
|
January 1974 |
Large Scale GW Calculations
|
journal
|
May 2015 |
Architecture of Qbox: A scalable first-principles molecular dynamics code
|
journal
|
January 2008 |
First-principles computation of material properties: the ABINIT software project
|
journal
|
November 2002 |
Beyond the local-density approximation in calculations of ground-state electronic properties
|
journal
|
August 1983 |
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
|
journal
|
September 1992 |
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations
|
journal
|
September 2008 |
Systematic optimization of long-range corrected hybrid density functionals
|
journal
|
February 2008 |
Koopmans’ springs to life
|
journal
|
December 2009 |
Defect levels through hybrid density functionals: Insights and applications
|
journal
|
March 2011 |
Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs
|
journal
|
June 2010 |
Exciton thermoreflectance of MgO and CaO
|
journal
|
December 1973 |
Reproducibility in density functional theory calculations of solids
|
journal
|
March 2016 |
Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants
|
journal
|
February 2015 |
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
|
journal
|
August 2014 |
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
|
journal
|
October 2016 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
|
November 1994 |
Rationale for mixing exact exchange with density functional approximations
|
journal
|
December 1996 |
Electronic structure of boron nitride sheets doped with carbon from first-principles calculations
|
journal
|
January 2013 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
|
journal
|
December 2006 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
|
journal
|
September 2009 |
First-Principles Approach to Insulators in Finite Electric Fields
|
journal
|
August 2002 |
Refractive Indices of the Condensed Inert Gases
|
journal
|
May 1969 |
Nonempirical range-separated hybrid functionals for solids and molecules
|
journal
|
June 2016 |
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
|
journal
|
January 1996 |
A new mixing of Hartree–Fock and local density‐functional theories
|
journal
|
January 1993 |
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials
|
journal
|
December 2018 |
Local Hybrid Density Functional for Interfaces
|
journal
|
January 2018 |
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
|
journal
|
July 2004 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems
|
journal
|
September 2015 |
Photoemission from Rare-Gas Solids: Electron Energy Distributions from the Valence Bands
|
journal
|
March 1975 |
Self-consistent hybrid functional for condensed systems
|
journal
|
May 2014 |
Comment on “Generalized Gradient Approximation Made Simple”
|
journal
|
January 1998 |
Intrinsic edge absorption in diamond
- Clark, C. D.; Dean, P. J.; Harris, P. V.
-
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1370, p. 312-329
https://doi.org/10.1098/rspa.1964.0025
|
journal
|
February 1964 |
Hybrid functionals based on a screened Coulomb potential
|
journal
|
May 2003 |
Optical Properties of Cubic SiC: Luminescence of Nitrogen-Exciton Complexes, and Interband Absorption
|
journal
|
February 1964 |
Gap renormalization of molecular crystals from density-functional theory
|
journal
|
August 2013 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
- Maier, Toni M.; Arbuznikov, Alexei V.; Kaupp, Martin
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 1
https://doi.org/10.1002/wcms.1378
|
journal
|
July 2018 |
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
|
journal
|
May 2012 |
Electronic Structure
|
book
|
January 2004 |
Combining Wave Function Methods with Density Functional Theory for Excited States
|
journal
|
April 2018 |
Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
|
journal
|
November 1982 |
Optimization algorithm for the generation of ONCV pseudopotentials
|
journal
|
November 2015 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
|
journal
|
April 1999 |
Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection
|
journal
|
December 2012 |
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
|
journal
|
June 2017 |
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
|
journal
|
June 1980 |
A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional
|
journal
|
October 1985 |
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field
|
journal
|
September 2002 |
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
|
journal
|
December 2017 |
Quantum-mechanical condensed matter simulations with CRYSTAL
- Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4
https://doi.org/10.1002/wcms.1360
|
journal
|
March 2018 |
Density-based mixing parameter for hybrid functionals
|
journal
|
January 2011 |
Local hybrid functionals
|
journal
|
January 2003 |
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
|
journal
|
October 2018 |
Self-interaction correction to density-functional approximations for many-electron systems
|
journal
|
May 1981 |
Compact Representations of Kohn-Sham Invariant Subspaces
|
journal
|
April 2009 |
Band structure calculations based on screened Fock exchange method
|
journal
|
November 2008 |
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
|
journal
|
June 2017 |
Optical Properties of Na and Li Halide Crystals at 55 °K
|
journal
|
January 1970 |
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS 2
|
journal
|
May 2012 |