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arXiv · 2303.02264

Emergence of competing electronic states from non-integer nuclear charges

James W. Furness·Ruiqi Zhang·Jamin Kidd·Jianwei Sun
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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 H_{2} 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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James W. Furness, Ruiqi Zhang, Jamin Kidd, Jianwei Sun. 2023-03-03. Emergence of competing electronic states from non-integer nuclear charges. https://arxiv.org/abs/2303.02264

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