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Multicore Parallelization of Kohn−Sham Theory

https://doi.org/10.1021/ct900138j
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1 of the 34 references listed on this page is in the Retraction Watch database as retracted (export 2026-11-11): 10.1080/08927020600932801 (notice 2020-06-16).

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1521-3951(200001)217:1<41::aid-pssb41>3.0.co;2-vopenalex-snapshot
A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology
inferredcites →https://doi.org/10.1002/1096-9128(200010)12:12<1121::aid-cpe531>3.0.co;2-nopenalex-snapshot
Development and performance of a mixed OpenMP/MPI quantum Monte Carlo code
inferredcites →https://doi.org/10.1002/anie.200602711openalex-snapshot
High‐Accuracy Computation of Reaction Barriers in Enzymes
inferredcites →https://doi.org/10.1002/jcc.20779openalex-snapshot
Two‐electron integral evaluation on the graphics processor unit
inferredcites →https://doi.org/10.1002/jcc.21052openalex-snapshot
Quantum chemistry in parallel with PQS
inferredcites →https://doi.org/10.1007/11549468_63openalex-snapshot
Early Experience with Scientific Applications on the Blue Gene/L Supercomputer
inferredcites →https://doi.org/10.1007/bf00128336openalex-snapshot
MOPAC: A semiempirical molecular orbital program
inferredcites →https://doi.org/10.1016/0301-0104(73)80059-xopenalex-snapshot
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
inferredcites →https://doi.org/10.1016/j.commatsci.2007.07.019openalex-snapshot
Large-scale ab initio calculations based on three levels of parallelization
inferredcites →https://doi.org/10.1016/j.cpc.2004.11.001openalex-snapshot
An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
inferredcites →https://doi.org/10.1016/j.cpc.2007.03.004openalex-snapshot
Quantum Monte Carlo on graphical processing units
inferredcites →https://doi.org/10.1016/j.cpc.2007.08.007openalex-snapshot
Rapid iterative method for electronic-structure eigenproblems using localised basis functions
inferredcites →https://doi.org/10.1016/j.cplett.2008.04.071openalex-snapshot
Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution
inferredcites →https://doi.org/10.1016/j.parco.2004.12.004openalex-snapshot
Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code
inferredcites →https://doi.org/10.1016/s0021-9991(03)00069-xopenalex-snapshot
Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
inferredcites →https://doi.org/10.1016/s0167-8191(00)00015-6openalex-snapshot
Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
inferredcites →https://doi.org/10.1016/s0959-440x(00)00193-7openalex-snapshot
New developments in applying quantum mechanics to proteins
inferredcites →https://doi.org/10.1021/ct700268qopenalex-snapshot
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
inferredcites →https://doi.org/10.1021/ct8001046openalex-snapshot
Accelerating Density Functional Calculations with Graphics Processing Unit
inferredcites →https://doi.org/10.1021/ct800261jopenalex-snapshot
Massively Multicore Parallelization of Kohn−Sham Theory
inferredcites →https://doi.org/10.1021/ct800526sopenalex-snapshot
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/jp0776762openalex-snapshot
Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units
inferredcites →https://doi.org/10.1021/jp960669lopenalex-snapshot
Density Functional Theory of Electronic Structure
inferredcites →https://doi.org/10.1021/jp990629sopenalex-snapshot
Linear Scaling Density Functional Calculations with Gaussian Orbitals
inferredcites →https://doi.org/10.1063/1.1414370openalex-snapshot
The Poisson equation in density fitting for the Kohn-Sham Coulomb problem
inferredcites →https://doi.org/10.1063/1.2805379openalex-snapshot
An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
inferredcites →https://doi.org/10.1063/1.3062842openalex-snapshot
Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene
inferredcites →https://doi.org/10.1063/1.438728openalex-snapshot
On some approximations in applications of Xα theory
inferredcites →https://doi.org/10.1080/0026897042000274801openalex-snapshot
Fast Hartree–Fock theory using local density fitting approximations
inferredcites →https://doi.org/10.1080/08927020600932801openalex-snapshot
RETRACTED ARTICLE: ONETEP: linear-scaling density-functional theory with plane-waves
inferredcites →https://doi.org/10.1088/0953-8984/20/6/064209openalex-snapshot
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrevlett.87.163001openalex-snapshot
Poisson Equation in the Kohn-Sham Coulomb Problem

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/jcc.21485openalex-snapshot
A massively multicore parallelization of the Kohn‐Sham energy gradients
inferred← citeshttps://doi.org/10.1002/qua.25043openalex-snapshot
Efficient simulation of large materials clusters using the jaguar quantum chemistry program: Parallelization and wavefunction initialization
inferred← citeshttps://doi.org/10.1002/wcms.82openalex-snapshot
Molpro: a general‐purpose quantum chemistry program package
inferred← citeshttps://doi.org/10.1007/s00214-011-1036-3openalex-snapshot
Higher-order correlated calculations based on fragment molecular orbital scheme
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.05.034openalex-snapshot
Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)
inferred← citeshttps://doi.org/10.1021/ct100083wopenalex-snapshot
MPI/OpenMP Hybrid Parallel Algorithm for Hartree−Fock Calculations
inferred← citeshttps://doi.org/10.1021/ct100584wopenalex-snapshot
Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method
inferred← citeshttps://doi.org/10.1063/1.3625433openalex-snapshot
An approximate density-functional method using the Harris-Foulkes functional
inferred← citeshttps://doi.org/10.1109/saahpc.2011.28openalex-snapshot
Quantum Chemical Many-Body Theory on Heterogeneous Nodes
inferred← citeshttps://doi.org/10.18419/opus-2836openalex-snapshot
Implementing density functional theory (DFT) methods on many-core GPGPU accelerators
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