Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys-Reference-Cited by-同舟云学术

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Published:2023-11-11 Issue: Volume: Page:
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Container-title:Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis
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Author:

Das Sambit¹^ORCID,Kanungo Bikash¹^ORCID,Subramanian Vishal²^ORCID,Panigrahi Gourab³^ORCID,Motamarri Phani³^ORCID,Rogers David⁴^ORCID,Zimmerman Paul⁵^ORCID,Gavini Vikram¹⁶^ORCID

Affiliation:

1. Department of Mechanical Engineering, University of Michigan, Ann Arbor, United States of America

2. Department of Materials Science & Engineering, University of Michigan, Ann Arbor, United States of America

3. Department of Computational and Data Sciences, Indian Institute of Science, Bangalore, India

4. Scientific Computing Group, Oak Ridge National Laboratory, Oak Ridge, United States of America

5. Department of Chemistry, University of Michigan, Ann Arbor, United States of America

6. Department of Materials Science & Engineering, University of Michigan, Ann Arbor, USA

Funder

U.S. Department of Energy, Office of Science, Basic Energy Sciences

Basic Energy Sciences

Toyota Research Institute

Department of Science and Technology, India

U.S. Air Force Office of Scientific Research

U.S. Department of Energy

Publisher

ACM

Link

https://dl.acm.org/doi/pdf/10.1145/3581784.3627037

Reference44 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Becke, A. D. ( 2014 ). Perspective: Fifty years of density-functional theory in chemical physics. J. Chem. Phys., 140(18), 18A301 . Becke, A. D. (2014). Perspective: Fifty years of density-functional theory in chemical physics. J. Chem. Phys., 140(18), 18A301.

3. B. Kanungo , P.M. Zimmerman , V. Gavini , Exact exchange-correlation potentials from ground-state electron densities. Nature communications 10(1) ( 2019 ), 4497. B. Kanungo, P.M. Zimmerman, V. Gavini, Exact exchange-correlation potentials from ground-state electron densities. Nature communications 10(1) (2019), 4497.

4. B. Kanungo , J. Hatch , P. M. Zimmerman , & V. Gavini , Exact and model exchange-correlation potentials for open-shell systems. arXiv preprint arXiv:2305.15620 ( 2023 ). B. Kanungo, J. Hatch, P. M. Zimmerman, & V. Gavini, Exact and model exchange-correlation potentials for open-shell systems. arXiv preprint arXiv:2305.15620 (2023).

5. DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

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