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Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

https://doi.org/10.1063/1.2347713
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A long-range correction scheme for generalized-gradient-approximation exchange functionals
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Hybrid functionals based on a screened Coulomb potential
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Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Γ point
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Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals
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A new mixing of Hartree–Fock and local density-functional theories
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A quantitative study of the scaling properties of the Hartree–Fock method
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Linear scaling computation of the Hartree–Fock exchange matrix
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A linear scaling method for Hartree–Fock exchange calculations of large molecules
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Rationale for mixing exact exchange with density functional approximations
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Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
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Range definitions for Gaussian-type charge distributions in fast multipole methods
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Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix
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Coulomb-attenuated exchange energy density functionals
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Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
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Generalized Gradient Approximation Made Simple
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Elementary Excitations In Solids

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inferred← citeshttps://doi.org/10.1021/ct200412ropenalex-snapshot
Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems
inferred← citeshttps://doi.org/10.1021/ct200558jopenalex-snapshot
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals
inferred← citeshttps://doi.org/10.1021/ct301110yopenalex-snapshot
Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices
inferred← citeshttps://doi.org/10.1021/ct4003916openalex-snapshot
Critical Test of Some Computational Chemistry Methods for Prediction of Gas-Phase Acidities and Basicities
inferred← citeshttps://doi.org/10.1021/ct400664popenalex-snapshot
Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment
inferred← citeshttps://doi.org/10.1021/ct500450wopenalex-snapshot
Metropolis Evaluation of the Hartree–Fock Exchange Energy
inferred← citeshttps://doi.org/10.1021/ct501020hopenalex-snapshot
The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co4(CO)12, Rh4(CO)12, and Ir4(CO)12: A Difficult Test for Conventional Density Functional Methods
inferred← citeshttps://doi.org/10.1021/ct800149yopenalex-snapshot
Assessment of a Middle-Range Hybrid Functional
inferred← citeshttps://doi.org/10.1021/ct8002145openalex-snapshot
Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions
inferred← citeshttps://doi.org/10.1021/ct800329mopenalex-snapshot
Electronic Structure Calculations under Periodic Boundary Conditions Based on the Gaussian and Fourier Transform (GFT) Method
inferred← citeshttps://doi.org/10.1021/ct900494gopenalex-snapshot
Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets
inferred← citeshttps://doi.org/10.1021/ja102497zopenalex-snapshot
Quantum Study of Laser-Induced Initial Activation of Graphite-to-Diamond Conversion
inferred← citeshttps://doi.org/10.1021/jacs.7b04456openalex-snapshot
Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
inferred← citeshttps://doi.org/10.1021/jp076975oopenalex-snapshot
On Calculating a Polymer's Enthalpy of Formation with Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1021/jp109297popenalex-snapshot
Fluctuation Effects of the Electric Field Induced by Water on a Graphene Dot Band Gap
inferred← citeshttps://doi.org/10.1021/jp201057mopenalex-snapshot
Electronic and Structural Properties of WO 3 : A Systematic Hybrid DFT Study
inferred← citeshttps://doi.org/10.1021/jp205971bopenalex-snapshot
Computational Studies on Ethylene Addition to Nickel Bis(dithiolene)
inferred← citeshttps://doi.org/10.1021/jp307469uopenalex-snapshot
Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene
inferred← citeshttps://doi.org/10.1021/jp410497fopenalex-snapshot
Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: A First-Principles Study
inferred← citeshttps://doi.org/10.1021/jp5063463openalex-snapshot
Electronic Circular Dichroism of the Chiral Rigid Tricyclic Dilactam with Nonplanar Tertiary Amide Groups
inferred← citeshttps://doi.org/10.1021/jp511350zopenalex-snapshot
Assessment of Several DFT Functionals in Calculation of the Reduction Potentials for Ni–, Pd–, and Pt–Bis-ethylene-1,2-dithiolene and -Diselenolene Complexes
inferred← citeshttps://doi.org/10.1021/nn8004069openalex-snapshot
Half-Metallic Zigzag Carbon Nanotube Dots
inferred← citeshttps://doi.org/10.1021/om300572vopenalex-snapshot
Inner-Sphere Activation, Outer-Sphere Catalysis: Theoretical Study on the Mechanism of Transfer Hydrogenation of Ketones Using Iron(II) PNNP Eneamido Complexes
inferred← citeshttps://doi.org/10.1039/b803274mopenalex-snapshot
Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems
inferred← citeshttps://doi.org/10.1039/b812838copenalex-snapshot
Screened hybrid density functionals for solid-state chemistry and physics
inferred← citeshttps://doi.org/10.1039/c003708gopenalex-snapshot
Onset of diradical character in small nanosized graphene patches
inferred← citeshttps://doi.org/10.1039/c2cp41555kopenalex-snapshot
The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods
inferred← citeshttps://doi.org/10.1039/c2cs15259bopenalex-snapshot
Linear-scaling quantum mechanical methods for excited states
inferred← citeshttps://doi.org/10.1039/c4ra02897jopenalex-snapshot
Structural and bonding properties of small TiGe n − (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations
inferred← citeshttps://doi.org/10.1039/c5cp01267hopenalex-snapshot
CO 2 conversion to methanol on Cu( i ) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanism
inferred← citeshttps://doi.org/10.1039/c5cp03425fopenalex-snapshot
Theoretical studies on the carrier tunability of oxidized oligothiophenes
inferred← citeshttps://doi.org/10.1039/c6dt02763fopenalex-snapshot
A unified set of experimental organometallic data used to evaluate modern theoretical methods
inferred← citeshttps://doi.org/10.1039/c7dt00459aopenalex-snapshot
Hierarchical BiOI nanostructures supported on a metal organic framework as efficient photocatalysts for degradation of organic pollutants in water
inferred← citeshttps://doi.org/10.1039/c9cp02975copenalex-snapshot
Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules
inferred← citeshttps://doi.org/10.1039/c9tc06837fopenalex-snapshot
Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
inferred← citeshttps://doi.org/10.1039/d0cp00427hopenalex-snapshot
Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations
inferred← citeshttps://doi.org/10.1039/d0cp02013copenalex-snapshot
Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations
inferred← citeshttps://doi.org/10.1039/d0cp04439copenalex-snapshot
The accuracy challenge of the DFT-based molecular assignment of 13 C MAS NMR characterization of surface intermediates in zeolite catalysis
inferred← citeshttps://doi.org/10.1039/d1cp02339jopenalex-snapshot
Transient absorption, femtosecond dynamics, vibrational coherence and molecular modelling of the photoisomerization of N -salicylidene- o -aminophenol in solution
inferred← citeshttps://doi.org/10.1039/d2cp01996eopenalex-snapshot
Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites
inferred← citeshttps://doi.org/10.1039/d2cp05989dopenalex-snapshot
The highly exothermic hydrogen abstraction reaction H 2 Te + OH → H 2 O + TeH: comparison with analogous reactions for H 2 Se and H 2 S
inferred← citeshttps://doi.org/10.1039/d3dd00081hopenalex-snapshot
Towards a comprehensive data infrastructure for redox-active organic molecules targeting non-aqueous redox flow batteries
inferred← citeshttps://doi.org/10.1039/d4cp04500aopenalex-snapshot
Theoretical investigation of F 430 -catalyzed dehalogenation of chloro-alkanes. A comprehensive DFT benchmark
inferred← citeshttps://doi.org/10.1039/d4nj03139copenalex-snapshot
A density functional theory study of the water–gas shift reaction catalyzed by a Cr(CO) 6 complex
inferred← citeshttps://doi.org/10.1039/d6cp02153kopenalex-snapshot
Decoding orbital interactions in H-bonded melamine networks by combining electron spectroscopy and DFT
inferred← citeshttps://doi.org/10.1063/1.2404663openalex-snapshot
Influence of the exchange screening parameter on the performance of screened hybrid functionals
inferred← citeshttps://doi.org/10.1063/1.2404667openalex-snapshot
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems
inferred← citeshttps://doi.org/10.1063/1.2790024openalex-snapshot
Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems
inferred← citeshttps://doi.org/10.1063/1.2828533openalex-snapshot
Hartree-Fock exchange computed using the atomic resolution of the identity approximation
inferred← citeshttps://doi.org/10.1063/1.2931945openalex-snapshot
Ab initio molecular dynamics using hybrid density functionals
inferred← citeshttps://doi.org/10.1063/1.2953701openalex-snapshot
Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?
inferred← citeshttps://doi.org/10.1063/1.2955460openalex-snapshot
Accurate solid-state band gaps via screened hybrid electronic structure calculations
inferred← citeshttps://doi.org/10.1063/1.3155082openalex-snapshot
Car–Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization
inferred← citeshttps://doi.org/10.1063/1.3185673openalex-snapshot
Can short-range hybrids describe long-range-dependent properties?
inferred← citeshttps://doi.org/10.1063/1.3491271openalex-snapshot
Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach
inferred← citeshttps://doi.org/10.1063/1.3548063openalex-snapshot
Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory
inferred← citeshttps://doi.org/10.1063/1.3589144openalex-snapshot
Efficient first-principles electronic dynamics
inferred← citeshttps://doi.org/10.1063/1.3610379openalex-snapshot
Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening
inferred← citeshttps://doi.org/10.1063/1.3628522openalex-snapshot
Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue–Burke–Ernzerhof)
inferred← citeshttps://doi.org/10.1063/1.3691829openalex-snapshot
Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals
inferred← citeshttps://doi.org/10.1063/1.4772401openalex-snapshot
Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh)
inferred← citeshttps://doi.org/10.1063/1.4821352openalex-snapshot
Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals
inferred← citeshttps://doi.org/10.1063/1.4908564openalex-snapshot
An efficient implementation of the localized operator partitioning method for electronic energy transfer
inferred← citeshttps://doi.org/10.1063/1.4923264openalex-snapshot
Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional
inferred← citeshttps://doi.org/10.1063/1.4932687openalex-snapshot
Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]
inferred← citeshttps://doi.org/10.1063/1.4935095openalex-snapshot
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
inferred← citeshttps://doi.org/10.1063/1.4936654openalex-snapshot
Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters
inferred← citeshttps://doi.org/10.1063/1.4940900openalex-snapshot
Self-consistent second-order Green’s function perturbation theory for periodic systems
inferred← citeshttps://doi.org/10.1063/1.4972990openalex-snapshot
Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism
inferred← citeshttps://doi.org/10.1063/1.4978240openalex-snapshot
Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction
inferred← citeshttps://doi.org/10.1063/1.4978476openalex-snapshot
Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures
inferred← citeshttps://doi.org/10.1063/1.5048491openalex-snapshot
Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals
inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2111233openalex-snapshot
Computational characterization of nanosystems
inferred← citeshttps://doi.org/10.1063/5.0006189openalex-snapshot
Using electronegativity and hardness to test density functionals
inferred← citeshttps://doi.org/10.1063/5.0016856openalex-snapshot
Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting
inferred← citeshttps://doi.org/10.1063/5.0064151openalex-snapshot
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
inferred← citeshttps://doi.org/10.1063/5.0082327openalex-snapshot
Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration
inferred← citeshttps://doi.org/10.1063/5.0155815openalex-snapshot
Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory
inferred← citeshttps://doi.org/10.1063/5.0178266openalex-snapshot
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting
inferred← citeshttps://doi.org/10.1063/5.0207770openalex-snapshot
Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices
inferred← citeshttps://doi.org/10.1063/5.0303084openalex-snapshot
Efficient all-electron periodic Fourier-transformed Coulomb method
inferred← citeshttps://doi.org/10.1073/pnas.1606634113openalex-snapshot
Polymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on Titan
inferred← citeshttps://doi.org/10.1073/pnas.1913699117openalex-snapshot
M06-SX screened-exchange density functional for chemistry and solid-state physics
inferred← citeshttps://doi.org/10.1080/00268970701757875openalex-snapshot
A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry
inferred← citeshttps://doi.org/10.1080/00268976.2020.1769213openalex-snapshot
Speeding up density fitting Hartree–Fock calculations with multipole approximations
inferred← citeshttps://doi.org/10.1080/00268976.2023.2254419openalex-snapshot
Benchmarking Time-dependent Density Functional Theory for the prediction of electronic absorption spectra of amorphous ices for astrochemical applications
inferred← citeshttps://doi.org/10.1080/02786826.2025.2452895openalex-snapshot
The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters
inferred← citeshttps://doi.org/10.1080/08927022.2020.1802023openalex-snapshot
Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations
inferred← citeshttps://doi.org/10.1080/1536383x.2017.1389905openalex-snapshot
Stability and electronic properties of armchair boron nitride/carbon nanotubes
inferred← citeshttps://doi.org/10.1088/0953-8984/22/9/095504openalex-snapshot
A multiscale study of electronic structure and quantum transport in C6n2H6n-based graphene quantum dots
inferred← citeshttps://doi.org/10.1103/physrevb.76.233401openalex-snapshot
Edge effects in finite elongated graphene nanoribbons
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