Literature DB >> 17129091

Linear scaling density fitting.

Alex Sodt1, Joseph E Subotnik, Martin Head-Gordon.   

Abstract

Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require preset fitting domains. This metric-independent technique for producing a priori local fits is shown to be accurate and robust even for large systems. Timings are presented for linear scaling RI/DF calculations on large one-, two-, and three-dimensional carbon systems.

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Year:  2006        PMID: 17129091     DOI: 10.1063/1.2370949

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  7 in total

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Journal:  J Chem Phys       Date:  2011-05-21       Impact factor: 3.488

2.  Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm.

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3.  Efficient evaluation of three-center Coulomb integrals.

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4.  Density-functional expansion methods: Grand challenges.

Authors:  Timothy J Giese; Darrin M York
Journal:  Theor Chem Acc       Date:  2012-02-21       Impact factor: 1.702

5.  Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals.

Authors:  Samuel F Manzer; Evgeny Epifanovsky; Martin Head-Gordon
Journal:  J Chem Theory Comput       Date:  2015-02-10       Impact factor: 6.006

6.  Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.

Authors:  Linda Goletto; Eirik F Kjønstad; Sarai D Folkestad; Ida-Marie Høyvik; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2021-11-07       Impact factor: 6.006

7.  Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle-Particle Ladder Term.

Authors:  Aslı Ünal; Uğur Bozkaya
Journal:  J Chem Theory Comput       Date:  2022-02-02       Impact factor: 6.006

  7 in total

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