Fermionic correlations as metric distances: A useful tool for materials science

2017/03/31 by Simone Marocchi, Stefano Pittalis, Irene D'Amico +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Computer science #Data mining #Engineering #Machine Learning in Materials Science #Materials science #Measure (data warehouse) #Metric (unit) #Physics #Statistical physics #Throughput #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #cond-mat.str-el #msc:81Qxx #quant-ph

paper · pdf · doi:10.1103/physrevmaterials.1.043801

published as Phys. Rev. Materials 1, 043801 (2017) · 5 pages, 4 figures

openalex publication_date 2017/09/07 · arxiv created 2017/10/16 · arxiv updated 2017/10/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We introduce a rigorous, physically appealing, and practical way to measure distances between exchange-only correlations of interacting many-electron systems, which works regardless of their size and inhomogeneity. We show that this distance captures fundamental physical features such as the periodicity of atomic elements, and that it can be used to effectively and efficiently analyze the performance of density functional approximations. We suggest that this metric can find useful applications in high-throughput materials design.

Citations

• Density-functional theory in strong magnetic fields
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Generalized Geometric Quantum Speed Limits
• Optimal free descriptions of many-body theories
• Density functional theory is straying from the path toward the exact functional

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