How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, Emanuele; Beal, Louis; Bercx, Marnik; Blaha, Peter; Blügel, Stefan; Bröder, Jens; Callsen, Martin; Cottenier, Stefaan; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Fornari, Marco; Garcia, Alberto; Genovese, Luigi; Giantomassi, Matteo; Huber, Sebastiaan P.; Janssen, Henning; Kastlunger, Georg; Krack, Matthias; Kresse, Georg; Kühne, Thomas D.; Lejaeghere, Kurt; Madsen, Georg K. H.; Marsman, Martijn; Marzari, Nicola; Michalicek, Gregor; Mirhosseini, Hossein; Müller, Tiziano M. A.; Petretto, Guido; Pickard, Chris J.; Poncé, Samuel; Rignanese, Gian-Marco; Rubel, Oleg; Ruh, Thomas; Sluydts, Michael; Vanpoucke, Danny E. P.; Vijay, Sudarshan; Wolloch, Michael; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Yu, Jusong; Zadoks, Austin; Zhu, Bonan; Pizzi, Giovanni

doi:10.1038/s42254-023-00655-3

Cited by 12 publications

(1 citation statement)

References 72 publications

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“…In this paper, we present a successfully working implementation of DFPT in the context of the all-electron FLAPW method. The FLAPW method is frequently considered a reference for electronic structure (DFT) calculations [64,65], especially when dealing with magnetism, systems with localized electrons such 2p, 3d, and 4f electrons, or open systems, and systems in lower dimensions. The FLAPW methodology is well-developed [66] and first-order changes of the total energy such as forces [67][68][69] or the stress-tensor [70] are well-established.…”

Section: Introductionmentioning

confidence: 99%

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

Gerhorst,

Neukirchen,

Klüppelberg

et al. 2024

Electron. Struct.

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Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from first-principles. We present a successful software implementation for calculating phonons in the harmonic approximation, employing density-functional perturbation theory (DFPT) within the framework of the full-potential linearized augmented plane-wave (FLAPW) method as implemented in the electronic structure package FLEUR. The implementation, which involves the Sternheimer equation for the linear response of the wave function, charge density, and potential with respect to infinitesimal atomic displacements, as well as the setup of the dynamical matrix, is presented and the specifics due to the muffin-tin sphere centered LAPW basis-set and the all-electron nature are discussed. As a test, we calculate the phonon dispersion of several solids including an insulator, a semiconductor as well as several metals. The latter are comprised of magnetic, simple, and transition metals. The results are validated on the basis of phonon dispersions calculated using the finite displacement approach in conjunction with the FLEUR code and the phonopy package, as well as by some experimental results. An excellent agreement is obtained.

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Section: Introductionmentioning

confidence: 99%

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

Gerhorst,

Neukirchen,

Klüppelberg

et al. 2024

Electron. Struct.

Self Cite

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Systematic assessment of various universal machine‐learning interatomic potentials

Yu,

Giantomassi,

Materzanini

et al. 2024

Materials Genome Engineering Advances

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Machine‐learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of ab initio quality over very large time and length scales. More recently, various universal machine‐learning models have been proposed as an out‐of‐box approach avoiding the need to train and validate specific potentials for each particular material of interest. In this paper, we review and evaluate four different universal machine‐learning interatomic potentials (uMLIPs), all based on graph neural network architectures which have demonstrated transferability from one chemical system to another. The evaluation procedure relies on data both from a recent verification study of density‐functional‐theory implementations and from the Materials Project. Through this comprehensive evaluation, we aim to provide guidance to materials scientists in selecting suitable models for their specific research problems, offer recommendations for model selection and optimization, and stimulate discussion on potential areas for improvement in current machine‐learning methodologies in materials science.

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Exploring Mechanism of H2 Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation

Zhang,

Peng,

Zhang

et al. 2024

JOM

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Cited by 12 publications

References 72 publications

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

Systematic assessment of various universal machine‐learning interatomic potentials

Exploring Mechanism of H2 Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Cited by 12 publications

References 72 publications

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

Systematic assessment of various universal machine‐learning interatomic potentials

Exploring Mechanism of H2 Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation

Contact Info

Product

Resources

About

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR ^*