Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Zhang, Long; Kozhevnikov, Anton; Schulthess, T. C.; Cheng, Hai‐Ping; Trickey, S. B.

doi:10.3390/computation10030043

Cited by 8 publications

(2 citation statements)

References 66 publications

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“…That removes all-electron calculations from the picture. (There is KSDFT software for the all-electron linearized augmented plane wave basis (LAPW). ,− However, that basis is atom-centered and muffin-tin-based and, hence, quite ill-suited to AIMD.) An excellent compromise for the PW basis is provided by the PAW method. , In conventional KSDFT calculations, PAWs seem largely to have supplanted NLPPs.…”

Section: Ofdft In Practicementioning

confidence: 99%

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Mi,

Luo,

Trickey

et al. 2023

Chem. Rev.

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Kohn−Sham Density Functional Theory (KSDFT) is the most widely used electronic structure method in chemistry, physics, and materials science, with thousands of calculations cited annually. This ubiquity is rooted in the favorable accuracy vs cost balance of KSDFT. Nonetheless, the ambitions and expectations of researchers for use of KSDFT in predictive simulations of large, complicated molecular systems are confronted with an intrinsic computational cost-scaling challenge. Particularly evident in the context of firstprinciples molecular dynamics, the challenge is the high cost-scaling associated with the computation of the Kohn−Sham orbitals. Orbital-free DFT (OFDFT), as the name suggests, circumvents entirely the explicit use of those orbitals. Without them, the structural and algorithmic complexity of KSDFT simplifies dramatically and near-linear scaling with system size irrespective of system state is achievable. Thus, much larger system sizes and longer simulation time scales (compared to conventional KSDFT) become accessible; hence, new chemical phenomena and new materials can be explored. In this review, we introduce the historical contexts of OFDFT, its theoretical basis, and the challenge of realizing its promise via approximate kinetic energy density functionals (KEDFs). We review recent progress on that challenge for an array of KEDFs, such as one-point, twopoint, and machine-learnt, as well as some less explored forms. We emphasize use of exact constraints and the inevitability of design choices. Then, we survey the associated numerical techniques and implemented algorithms specific to OFDFT. We conclude with an illustrative sample of applications to showcase the power of OFDFT in materials science, chemistry, and physics.

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Section: Ofdft In Practicementioning

confidence: 99%

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Mi,

Luo,

Trickey

et al. 2023

Chem. Rev.

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“…We can notice the large panel of scientific topics covered by Karlheinz's knowledge. We deeply acknowledge the following contributions related to spectroscopy by Manuel Yañez et al [12], Juan-Carlos Sancho-García and Emilio San-Fabián [13]; excited states by Ágnes Nagy [14], Kalidas Sen et al [15] and Fabrizia Negri et al [16]; DFT developments by Fabio Della Sala et al [17], Mathias Rapacioli and Nathalie Tarrat [18], Emmanuel Fromager et al [19], José Manuel García de la Vega et al [20] and Harry Ramanantoanina [21]; results analysis by Andreas Savin et al [22] and Manuel Richter et al [23]; and, of course, the solid state and surfaces by Leila Kalantari and Fabien Tran et al [24], Denis Salahub et al [25], Peter Blaha et al [26], Samuel B. Trickey [27], William Lafargue-Dit-Hauret and Xavier Rocquefelte [28], Tzonka Mineva and Hazar Guesmi et al [29]. (H.C.)…”

mentioning

confidence: 99%

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

Blaha

Chermette

2022

Computation

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All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package

Zhang

Kozhevnikov

Schulthess

et al. 2023

The Journal of Chemical Physics

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We report APW+lo (augmented plane wave plus local orbital) density functional theory (DFT) calculations of large molecular systems using the domain specific SIRIUS multi-functional DFT package. The APW and FLAPW (full potential linearized APW) task and data parallelism options and the advanced eigen-system solver provided by SIRIUS can be exploited for performance gains in ground state Kohn–Sham calculations on large systems. This approach is distinct from our prior use of SIRIUS as a library backend to another APW+lo or FLAPW code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a several hundred atoms in the unit cell without having to make technical choices that result in the loss of accuracy with respect to that needed for the study of magnetic systems.

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Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Cited by 8 publications

References 66 publications

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package

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