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Inner projection te...
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
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- Aquilante, Francesco (author)
- Univ Bologna, Dipartimento Chim G Ciamician, Bologna, Italy.
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- Delcey, Mickael G. (author)
- Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA USA.;Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA.
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- Pedersen, Thomas Bondo (author)
- Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, Oslo, Norway.
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- Fernández Galván, Ignacio, 1977- (author)
- Uppsala universitet,Teoretisk kemi,Uppsala universitet, Teoretisk kemi
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- Lindh, Roland, 1958- (author)
- Uppsala universitet,Teoretisk kemi,Uppsala Univ, Dept Chem Angstrom, Theoret Chem Programme, Uppsala, Sweden.,Uppsala universitet, Teoretisk kemi
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Univ Bologna, Dipartimento Chim G Ciamician, Bologna, Italy Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA USA.;Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. (creator_code:org_t)
- 2017-02-02
- 2017
- English.
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In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 115:17-18, s. 2052-2064
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Abstract
Subject headings
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- The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On the other hand, it is possible to derive auxiliary basis sets by removing elements from the product space of both contracted and primitive orbitals by means of a particular form of inner projection technique that has come to be known as Cholesky decomposition (CD). This procedure allows for on-the-fly construction of auxiliary basis sets that may be used in conjunction with any quantum chemical method, i.e. unbiased auxiliary basis sets. One key feature of these sets is that they represent the electron-repulsion integral matrix in atomic orbital basis with an accuracy that can be systematically improved. Another key feature is represented by the fact that locality of fitting coefficients is obtained even with the long-ranged Coulomb metric, as result of integral accuracy. Here we report on recent advances in the development of the CD-based density fitting technology. In particular, the implementation of analytical gradients algorithms is reviewed and the present status of local formulations - potentially linear scaling - is analysed in detail.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Quantum chemistry
- Lowdin's inner projections
- Cholesky decomposition
- density fitting
- linear scaling
Publication and Content Type
- ref (subject category)
- art (subject category)
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