A new parametrization of exchange–correlation generalized gradient approximation functionals
journal
April 2001
Assessing GW Approaches for Predicting Core Level Binding Energies
journal
January 2018
Time-Dependent Density-Functional Theory
book
January 1990
System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I
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July 2015
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
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November 1997
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
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November 2011
Green's Function Technique in Atomic and Molecular Physics
book
January 1971
The GW Method: Basic Principles, Latest Developments and Its Applications for d -and f -Electron Systems
journal
January 2010
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
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February 2018
Separable dual-space Gaussian pseudopotentials
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July 1996
Generalized Kohn-Sham schemes and the band-gap problem
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February 1996
Quasi-Particle Self-Consistent GW for Molecules
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May 2016
GW 100: Benchmarking G 0 W 0 for Molecular Systems
journal
November 2015
The atomic simulation environment—a Python library for working with atoms
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June 2017
Improved hybrid functional for solids: The HSEsol functional
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January 2011
On the different representations of the hole‐correlation functions in the Hartree–Fock and the Hartree–Fock–Slater methods and their influence on bond energy calculations
journal
December 1990
Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory
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July 2020
Revised M06 density functional for main-group and transition-metal chemistry
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September 2018
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies
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May 2012
Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis
journal
August 2018
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
journal
March 1998
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
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April 2016
Exact-exchange density-functional calculations for noble-gas solids
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January 2004
The adiabatic connection method: a non-empirical hybrid
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January 1997
The improved virtual orbital-complete active space configuration interaction method, a “packageable” efficient ab initio many-body method for describing electronically excited states
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February 2001
Assessment of a long-range corrected hybrid functional
journal
December 2006
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods
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April 2005
Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set
journal
January 2019
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
journal
December 2003
Minimally augmented Karlsruhe basis sets
journal
December 2010
GW 100: A Plane Wave Perspective for Small Molecules
journal
January 2017
Virtual Orbitals in Hartree–Fock Theory. II
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March 1971
New exchange-correlation density functionals: The role of the kinetic-energy density
journal
June 2002
Stochastic GW Calculations for Molecules
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September 2017
One-Particle Properties of an Inhomogeneous Interacting Electron Gas
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May 1966
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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June 2016
Electron correlation and density-functional methods
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January 1987
Exchange functionals and potentials
journal
January 1996
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
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January 2015
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal
January 1993
Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene
journal
February 1993
Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections
journal
August 2016
GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes
journal
July 2016
Finite-size supercell correction schemes for charged defect calculations
journal
July 2012
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
journal
October 1997
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal
October 2008
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal
July 2009
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
journal
July 2017
Benchmarking the Starting Points of the GW Approximation for Molecules
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December 2012
Benchmark of G W methods for azabenzenes
journal
December 2012
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
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February 2015
Benchmark of GW Approaches for the GW 100 Test Set
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September 2016
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal
September 2007
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
journal
January 2017
Unified description of ground and excited states of finite systems: The self-consistent G W approach
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August 2012
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
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November 2003
Global Hybrid Functionals: A Look at the Engine under the Hood
journal
November 2010
Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory
journal
December 2011
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
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January 2016
G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
journal
April 2013
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal
September 1992
First-principles GW calculations for DNA and RNA nucleobases
journal
March 2011
Systematic optimization of long-range corrected hybrid density functionals
journal
February 2008
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal
January 2005
Fully self-consistent GW calculations for molecules
journal
February 2010
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
journal
May 1989
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
journal
December 2006
Simplified Green-function approximations: Further assessment of a polarization model for second-order calculation of outer-valence ionization potentials in molecules
journal
November 1991
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal
January 2014
Real-Space Based Benchmark of G 0 W 0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering
journal
August 2019
Recent developments in the P y SCF program package
journal
July 2020
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal
April 2008
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal
November 2006
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
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December 2010
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
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January 2022
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach
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October 2013
Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules
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July 2012
GW and Bethe-Salpeter study of small water clusters
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January 2016
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015
Correcting the Charge Delocalization Error of Density Functional Theory
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July 2021
All-Electron Gaussian-Based G 0 W 0 for Valence and Core Excitation Energies of Periodic Systems
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January 2021
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
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February 2004
The importance of the asymptotic exchange-correlation potential in density functional theory
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September 2003
Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study
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April 2021
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal
February 2016
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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December 2006
Density-functional theory of the band gap
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September 1985
The Bethe–Salpeter Equation Formalism: From Physics to Chemistry
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August 2020
Theoretical calculations of excited state absorption
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January 2000
Left-right correlation energy
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March 2001
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
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June 2012
Dynamic correlation
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April 2001
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
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May 2012
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
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January 2013
Perspective: Kohn-Sham density functional theory descending a staircase
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October 2016
All-electron G W +Bethe-Salpeter calculations on small molecules
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May 2015
Exciton–Phonon Interactions in Monolayer Germanium Selenide from First Principles
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April 2021
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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October 2011
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
journal
March 2011
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1340
journal
September 2017
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory
journal
May 2020
Density functional approximations for orbital energies and total energies of molecules and solids
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August 2018
Development and assessment of new exchange-correlation functionals
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October 1998
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965
The GW approximation: content, successes and limitations: The GW approximation
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December 2017
Comment on “Generalized Gradient Approximation Made Simple”
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January 1998
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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August 1965
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal
July 2007
Generalized Gradient Approximation Made Simple
journal
October 1996
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
journal
January 2012
In silico assessment of the HPLC–UV response coefficients
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July 2014
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the G W plus Bethe-Salpeter approach
journal
June 2019
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
journal
January 2016
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal
January 2008
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal
October 1986
Electronic Structure
book
January 2004
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal
September 2003
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal
November 2012
M06-SX screened-exchange density functional for chemistry and solid-state physics
journal
January 2020
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
journal
January 2006
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
journal
January 2013
Effects of halogenation on the ionized and excited states of free-base and zinc porphyrins
journal
May 1999
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal
June 2002
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal
January 1989
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
journal
June 1986
Electronic structure of copper phthalocyanine from G 0 W 0 calculations
journal
November 2011
Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
journal
February 2019
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
journal
January 2018
Insufficient Hartree–Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures
journal
January 2012
Self-consistent G W calculations for semiconductors and insulators
journal
June 2007
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
journal
October 2014
The GW method
journal
March 1998
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
journal
August 2010
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
journal
October 2005
Accurate G W self-energies in a plane-wave basis using only a few empty states: Towards large systems
journal
August 2008
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal
July 2004
All-electron G W methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules
journal
November 2011