Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD-Reference-Cited by-同舟云学术

Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD

Published:2023-05-30 Issue:5 Volume:7 Page:
ISSN:2475-9953
Container-title:Physical Review Materials
language:en
Short-container-title:Phys. Rev. Materials

Author:

Hegde Vinay I.^ORCID,Borg Christopher K. H.,del Rosario Zachary^ORCID,Kim Yoolhee,Hutchinson Maxwell^ORCID,Antono Erin,Ling Julia,Saxe Paul^ORCID,Saal James E.,Meredig Bryce

Funder

U.S. Department of Energy

Publisher

American Physical Society (APS)

Subject

Physics and Astronomy (miscellaneous),General Materials Science

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevMaterials.7.053805/fulltext

Reference80 articles.

1. The high-throughput highway to computational materials design

2. Computational predictions of energy materials using density functional theory

3. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

4. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

5. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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