Periodic Local Møller–Plesset Perturbation Theory of Second Order for Solids

Usvyat, Denis; Maschio, Lorenzo; Schütz, Martin

doi:10.1002/9783527691036.hsscvol5005

Cited by 3 publications

(2 citation statements)

References 172 publications

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“…1 Given that the majority of materials is potentially metallic and taking into account the notorious problems of HF theory to deal with that, the overwhelming success of DFT for solid-state questions 2 is easily understandable, in particular when DFT is combined with plane waves and the pseudopotential/PAW approximations allowing to structurally optimize whatever kind of material based on exact Hellmann-Feynman forces. For certain nonmetallic materials, however, post-HF approaches are a powerful alternative, 3 as are semi-empirical approximations to the HF approach for large systems. 4 By this, the repertory of the types of the ground states accessible to the available software is significantly restricted.…”

Section: Introductionmentioning

confidence: 99%

Solid‐state quantum chemistry with ΘΦ (ThetaPhi): Spin‐liquids, superconductors, and magnetic superstructures made computationally available

2021

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We present a standalone ΘΦ (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum-chemical solid-state calculations processed through various tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen-Cooper-Schrieffer, BCS), spin-liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic-structure problems come out as temperature dependent (exemplified by various superconducting and spinliquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron and spin-liquid and magnetically ordered states of a simplest nitrogen-based copper pseudo-oxide, CuNCN, resembling socalled metal-oxide framework (MOF) phases by the atomic interlinkage.

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Section: Introductionmentioning

confidence: 99%

Solid‐state quantum chemistry with ΘΦ (ThetaPhi): Spin‐liquids, superconductors, and magnetic superstructures made computationally available

2021

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“…The first class exploits locality to limit the auxiliary expansion based on the proximity to the target pair density. [36][37][38]41,43,44 The locality could arise from the system itself, 43 an explicit use of a local metric other than the Coulomb operator, 41 or a combination of both. 36 The other class insists on a global, Coulomb metricbased GDF and accelerates the integral evaluation by calculating the slowly convergent, long-range part separately, e.g., in reciprocal space using a PW basis 14,45 or in real space using a multipole expansion.…”

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confidence: 99%

Fast periodic Gaussian density fitting by range separation

Ye,

Berkelbach

2021

Preprint

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We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The threecenter integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in real space and the long-range part in reciprocal space. With a few algorithmic optimizations, we show that this new method -which we call range-separated GDF (RSGDF) -scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes that are commonly used in periodic calculations with electron correlation. Numerical results on a few three-dimensional solids show about 10-fold speedups over the previously developed GDF with little precision loss. The error introduced by RSGDF is about 10 −5 E h in the converged Hartree-Fock energy with default auxiliary basis sets and can be systematically reduced by increasing the size of the auxiliary basis with little extra work.

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Fast periodic Gaussian density fitting by range separation

Berkelbach

2021

The Journal of Chemical Physics

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We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in real space and the long-range part in reciprocal space. With a few algorithmic optimizations, we show that this new method—which we call range-separated GDF (RSGDF)—scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes that are commonly used in periodic calculations with electron correlation. Numerical results on a few three-dimensional solids show about ten-fold speedups over the previously developed GDF with little precision loss. The error introduced by RSGDF is about 10−5 Eh in the converged Hartree–Fock energy with default auxiliary basis sets and can be systematically reduced by increasing the size of the auxiliary basis with little extra work.

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Periodic Local Møller–Plesset Perturbation Theory of Second Order for Solids

Abstract: Pseudopotentials

Cited by 3 publications

References 172 publications

Solid‐state quantum chemistry with ΘΦ (ThetaPhi): Spin‐liquids, superconductors, and magnetic superstructures made computationally available

Solid‐state quantum chemistry with ΘΦ (ThetaPhi): Spin‐liquids, superconductors, and magnetic superstructures made computationally available

Fast periodic Gaussian density fitting by range separation

Fast periodic Gaussian density fitting by range separation

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