Skip to Main Content
AIP Publishing Logo Open Menu
header search
Search
Advanced Search |Citation Search
Skip Nav Destination

A linear scaling method for Hartree–Fock exchange calculations of large molecules

J. Chem. Phys. 105, 8969–8972 (1996)
This article has been cited by the following articles in journals that are participating in CrossRef Cited-by Linking.
Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz
  • Andreas Erbs Hillers-Bendtsen
  • Todd J. Martínez
The Journal of Physical Chemistry Letters 16, 4734 (2025)
Accelerating Fock Build via Hybrid Analytical-Numerical Integration
  • Yong Zhang
  • Rongding Lei
  • Bingbing Suo
  • Wenjian Liu
The Journal of Physical Chemistry A 129, 1492 (2025)
The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity
  • Henryk Laqua
  • Linus Bjarne Dittmer
  • Martin Head-Gordon
The Journal of Chemical Physics (2025) 162 (18)
A deep equivariant neural network approach for efficient hybrid density functional calculations
  • Zechen Tang
  • He Li
  • Peize Lin
  • Xiaoxun Gong
  • Gan Jin
  • Lixin He
  • Hong Jiang
  • Xinguo Ren
  • Wenhui Duan
  • Yong Xu
Nature Communications (2024) 15 (1)
Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics
  • Jianhang Xu
  • Thomas E. Carney
  • Ruiyi Zhou
  • Christopher Shepard
  • Yosuke Kanai
Journal of the American Chemical Society 146, 5011 (2024)
Even Faster Exact Exchange for Solids via Tensor Hypercontraction
  • Adam Rettig
  • Joonho Lee
  • Martin Head-Gordon
Journal of Chemical Theory and Computation 19, 5773 (2023)
Complexity reduction in density functional theory: Locality in space and energy
  • William Dawson
  • Eisuke Kawashima
  • Laura E. Ratcliff
  • Muneaki Kamiya
  • Luigi Genovese
  • Takahito Nakajima
The Journal of Chemical Physics (2023) 158 (16)
Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO
  • Xinming Qin
  • Honghui Shang
  • Jinlong Yang
Frontiers in Chemistry (2023) 11
Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k-Point Sampling
  • Kai Wu
  • Xinming Qin
  • Wei Hu
  • Jinlong Yang
Journal of Chemical Theory and Computation 18, 206 (2022)
Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language
  • K. Grace Johnson
  • Seema Mirchandaney
  • Ellis Hoag
  • Alan Heirich
  • Alex Aiken
  • Todd J. Martínez
Journal of Chemical Theory and Computation 18, 6522 (2022)
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
  • Peize Lin
  • Xinguo Ren
  • Lixin He
Journal of Chemical Theory and Computation 17, 222 (2021)
Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic
  • Henryk Laqua
  • Jörg Kussmann
  • Christian Ochsenfeld
The Journal of Chemical Physics (2021) 154 (21)
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets
  • Quan Manh Phung
  • Masaya Hagai
  • Xiao-Gen Xiong
  • Takeshi Yanai
Physical Chemistry Chemical Physics 22, 27037 (2020)
Interpolative Separable Density Fitting Decomposition for Accelerating Hartree–Fock Exchange Calculations within Numerical Atomic Orbitals
  • Xinming Qin
  • Jie Liu
  • Wei Hu
  • Jinlong Yang
The Journal of Physical Chemistry A 124, 5664 (2020)
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units
  • Henryk Laqua
  • Travis H. Thompson
  • Jörg Kussmann
  • Christian Ochsenfeld
Journal of Chemical Theory and Computation 16, 1456 (2020)
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
  • Xinming Qin
  • Honghui Shang
  • Lei Xu
  • Wei Hu
  • Jinlong Yang
  • Shigang Li
  • Yunquan Zhang
The International Journal of High Performance Computing Applications 34, 159 (2020)
Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]
  • Jong‐Won Song
  • Kimihiko Hirao
Journal of Computational Chemistry 40, 105 (2019)
Multipole-based distance-dependent screening of Coulomb integrals
  • Andreas Irmler
  • Fabian Pauly
The Journal of Chemical Physics (2019) 151 (8)
Diphosphine-induced chiral propeller arrangement of gold nanoclusters for singlet oxygen photogeneration
  • Jiangwei Zhang
  • Yang Zhou
  • Kai Zheng
  • Hadi Abroshan
  • Douglas R. Kauffman
  • Junliang Sun
  • Gao Li
Nano Research 11, 5787 (2018)
Dual effects of water vapor on ceria-supported gold clusters
  • Zhimin Li
  • Weili Li
  • Hadi Abroshan
  • Qingjie Ge
  • Gao Li
  • Rongchao Jin
Nanoscale 10, 6558 (2018)
Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange Evaluation
  • Hai-Anh Le
  • Toru Shiozaki
Journal of Chemical Theory and Computation 14, 1228 (2018)
Chiral Ag23 nanocluster with open shell electronic structure and helical face-centered cubic framework
  • Chao Liu
  • Tao Li
  • Hadi Abroshan
  • Zhimin Li
  • Chen Zhang
  • Hyung J. Kim
  • Gao Li
  • Rongchao Jin
Nature Communications (2018) 9 (1)
Visible Light Gold Nanocluster Photocatalyst: Selective Aerobic Oxidation of Amines to Imines
  • Haijun Chen
  • Chao Liu
  • Min Wang
  • Chaofeng Zhang
  • Nengchao Luo
  • Yehong Wang
  • Hadi Abroshan
  • Gao Li
  • Feng Wang
ACS Catalysis 7, 3632 (2017)
A mechanistic insight into the organocatalytic properties of imidazolium-based ionic liquids and a positive co-solvent effect on cellulose modification reactions in an ionic liquid
  • Ryohei Kakuchi
  • Ryo Ito
  • Shuhei Nomura
  • Hadi Abroshan
  • Kazuaki Ninomiya
  • Tomoyuki Ikai
  • Katsuhiro Maeda
  • Hyung J. Kim
  • Kenji Takahashi
RSC Advances 7, 9423 (2017)
Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting
  • David S. Hollman
  • Henry F. Schaefer
  • Edward F. Valeev
Molecular Physics 115, 2065 (2017)
Accelerating Realtime TDDFT with Block-Orthogonalized Manby–Miller Embedding Theory
  • Kevin J. Koh
  • Triet S. Nguyen-Beck
  • John Parkhill
Journal of Chemical Theory and Computation 13, 4173 (2017)
Tailoring the Electronic and Catalytic Properties of Au25 Nanoclusters via Ligand Engineering
  • Gao Li
  • Hadi Abroshan
  • Chong Liu
  • Shuo Zhuo
  • Zhimin Li
  • Yan Xie
  • Hyung J. Kim
  • Nathaniel L. Rosi
  • Rongchao Jin
ACS Nano 10, 7998 (2016)
From plane waves to local Gaussians for the simulation of correlated periodic systems
  • George H. Booth
  • Theodoros Tsatsoulis
  • Garnet Kin-Lic Chan
  • Andreas Grüneis
The Journal of Chemical Physics (2016) 145 (8)
Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator
  • David Williams-Young
  • Joshua J. Goings
  • Xiaosong Li
Journal of Chemical Theory and Computation 12, 5333 (2016)
Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit
  • Nicolas Bock
  • Matt Challacombe
  • Laxmikant V. Kalé
SIAM Journal on Scientific Computing 38, C1 (2016)
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
  • Christoph Riplinger
  • Peter Pinski
  • Ute Becker
  • Edward F. Valeev
  • Frank Neese
The Journal of Chemical Physics (2016) 144 (2)
Parallel and Low-Order Scaling Implementation of Hartree–Fock Exchange Using Local Density Fitting
  • Christoph Köppl
  • Hans-Joachim Werner
Journal of Chemical Theory and Computation 12, 3122 (2016)
Molecular mechanism for the activation of Au25(SCH2CH2Ph)18 nanoclusters by imidazolium-based ionic liquids for catalysis
  • Hadi Abroshan
  • Gao Li
  • Jizhi Lin
  • Hyung J. Kim
  • Rongchao Jin
Journal of Catalysis (2016) 337: 72.
Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree–Fock Exchange
  • Cannada A. Lewis
  • Justus A. Calvin
  • Edward F. Valeev
Journal of Chemical Theory and Computation 12, 5868 (2016)
Phosphine/phenylacetylide-ligated Au clusters for multicomponent coupling reactions
  • Yongdong Chen
  • Chao Liu
  • Hadi Abroshan
  • Zhimin Li
  • Jin Wang
  • Gao Li
  • Masatake Haruta
Journal of Catalysis (2016) 340: 287.
Experimental and Mechanistic Understanding of Aldehyde Hydrogenation Using Au25 Nanoclusters with Lewis Acids: Unique Sites for Catalytic Reactions
  • Gao Li
  • Hadi Abroshan
  • Yuxiang Chen
  • Rongchao Jin
  • Hyung J. Kim
Journal of the American Chemical Society 137, 14295 (2015)
HONPAS: A linear scaling open‐source solution for large system simulations
  • Xinming Qin
  • Honghui Shang
  • Hongjun Xiang
  • Zhenyu Li
  • Jinlong Yang
International Journal of Quantum Chemistry 115, 647 (2015)
A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level
  • Jörg Kussmann
  • Arne Luenser
  • Matthias Beer
  • Christian Ochsenfeld
The Journal of Chemical Physics (2015) 142 (9)
Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional
  • Jong-Won Song
  • Kimihiko Hirao
The Journal of Chemical Physics (2015) 143 (2)
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
  • Roberto Orlando
  • Marco De La Pierre
  • Claudio M. Zicovich-Wilson
  • Alessandro Erba
  • Roberto Dovesi
The Journal of Chemical Physics (2014) 141 (10)
Intermediate electrostatic field for the elongation method
  • Piotr Kuźniarowicz
  • Kai Liu
  • Yuriko Aoki
  • Feng Long Gu
  • Anna Stachowicz
  • Jacek Korchowiec
Journal of Molecular Modeling (2014) 20 (6)
Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters
  • Arjun Saha
  • Krishnan Raghavachari
Journal of Chemical Theory and Computation 10, 58 (2014)
Linear-scaling computation of excited states in time-domain
  • ChiYung Yam
  • GuanHua Chen
Science China Chemistry 57, 70 (2014)
Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides
  • Xiao-Dong Wen
  • Richard L. Martin
  • Thomas M. Henderson
  • Gustavo E. Scuseria
Chemical Reviews 113, 1063 (2013)
Linear‐scaling self‐consistent field methods for large molecules
  • Jörg Kussmann
  • Matthias Beer
  • Christian Ochsenfeld
WIREs Computational Molecular Science 3, 614 (2013)
Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection
  • François Gygi
  • Ivan Duchemin
Journal of Chemical Theory and Computation 9, 582 (2013)
An Optimized Sparse Approximate Matrix Multiply for Matrices with Decay
  • Nicolas Bock
  • Matt Challacombe
SIAM Journal on Scientific Computing 35, C72 (2013)
Three dimensional elongation method for large molecular calculations
  • Kai Liu
  • Liang Peng
  • Feng Long Gu
  • Yuriko Aoki
Chemical Physics Letters (2013) 560: 66.
Geometry optimization for large systems by the elongation method
  • Kai Liu
  • Talgat Inerbaev
  • Jacek Korchowiec
  • Feng Long Gu
  • Yuriko Aoki
Theoretical Chemistry Accounts (2012) 131 (10)
Linear-scaling quantum mechanical methods for excited states
  • ChiYung Yam
  • Qing Zhang
  • Fan Wang
  • GuanHua Chen
Chemical Society Reviews 41, 3821 (2012)
  • Online ISSN 1089-7690
  • Print ISSN 0021-9606

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

 
 
  • © Copyright AIP Publishing LLC
This Feature Is Available To Subscribers Only

or Create an Account

Close Modal
Close Modal