Emergence of competing electronic states from non-integer nuclear charges

2023/03/03 by James W. Furness, Furness, James W., Ruiqi Zhang +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2303.02264

openalex publication_date 2023/03/03 · openalex created_date 2023/03/09 · openalex updated_date 2026/07/28

Abstract

Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order to realize competing states, far beyond those practical for first-principles methods. Here, we show how allowing non-integer nuclear charges expands the space of computationally tractable electron systems that host competing electronic states. The emergence of competing electronic states from non-integer nuclear charges is exemplified in the simple 2-electron H₂ molecule and used to examine the microscopic structure of doped quasi-1D cuprate chains, showing how non-integer nuclear charges can open a window for first-principles calculations of difficult many-electron phenomena.

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