Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods

Pederson, Mark R.; Porezag, D.; Kortus, Jens; Patton, David C.

doi:10.1002/(sici)1521-3951(200001)217:1<197::aid-pssb197>3.0.co;2-b

Cited by 122 publications

(81 citation statements)

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“…All the calculations present in this paper are done with a modified version of NRLMOL [28][29][30], which is an electronic structure code based on Gaussian-type basis sets. We use the local spin density approximation (LSDA) [1,31] for exchange and correlation because of its simplicity, but there is no difficulty in using other energy functionals together with SC-FLOSIC.…”

Section: Resultsmentioning

confidence: 99%

Full self-consistency in the Fermi-orbital self-interaction correction

2017

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The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-Löwdin-orbital self-interaction correction (FLOSIC) solves the size-extensivity problem, allowing its use in periodic systems and resulting in better accuracy in finite systems. Although the previously published FLOSIC algorithm [J. Chem. Phys. 140, 121103 (2014)] appears to work well in many cases, it is not fully self-consistent. This would be particularly problematic for systems where the occupied manifold is strongly changed by the correction. In this paper we demonstrate a new algorithm for FLOSIC to achieve full self-consistency with only marginal increase of computational cost. The resulting total energies are found to be lower than previously reported non-self-consistent results.

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Section: Resultsmentioning

confidence: 99%

Full self-consistency in the Fermi-orbital self-interaction correction

2017

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“…Then, we perform an unrestricted, all-electron DFT geometry optimization using the NRL-MOL program package [30][31][32][33][34][35][36][37][38] . That includes the freedom to optimize the spin configuration with respect to energy.…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

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We present the results of our density functional theory study of ConMom nanoclusters with n+m = x and 2≤x≤6 atoms on the all-electron level using the generalized gradient approximation. The discussion of properties of the pure cobalt and molybdenum cluster is followed by an analysis of the respective mixed clusters of each cluster size x. We found that the magnetic moment of a given cluster is mainly determined by the Co content and increases with increasing n. The magnetic anisotropy on the other hand becomes smaller for larger magnetic moments. We observe an increase in binding energy, electron affinity, and average bond length with increasing cluster size as well as a decrease in ionization potential, chemical potential, molecular hardness and the HOMO-LUMO gap.

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“…A recent comprehensive review of these efforts by Reine et al 5 includes discussions of least-square variational fitting methods 6,7 and Rys polynomials. 8 Other methods such as direct methods, 9 analytic algebraic decompositions, 10 tensor hypercontraction, 11 and multipole methods 12 are also widely used. Many of these methods support the hypothesis that the space of two-electron integrals is smaller than naively expected.…”

Section: Introductionmentioning

confidence: 99%

“…10 To achieve high efficiency on massively parallel architectures, it is necessary to ensure that the amount of information exchanged between processors is small and that the rate of information a) Electronic mail: mark.pederson@science.doe.gov exchange is intrinsically faster than the computing time used by any processor. For future low-power computing platforms it is desirable, if not expected, for each processor to have a very limited amount of computer memory.…”

Section: Introductionmentioning

confidence: 99%

Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N2/3) storage

Pederson

2015

The Journal of Chemical Physics

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It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N 4 ) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N 2 ) integrals. Here, it is shown that the storage can be further reduced to O(N 2/3 ) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulomb integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes. C 2015 AIP Publishing LLC. [http://dx

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Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods

Cited by 122 publications

References 0 publications

Full self-consistency in the Fermi-orbital self-interaction correction

Full self-consistency in the Fermi-orbital self-interaction correction

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N2/3) storage

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Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods

Cited by 122 publications

References 0 publications

Full self-consistency in the Fermi-orbital self-interaction correction

Full self-consistency in the Fermi-orbital self-interaction correction

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2Liebing1, Martín2, Trepte3 et al. 2015Phys. Rev. B

Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N2/3) storage

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Product

Resources

About

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B