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Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available

05 February 2021, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The available solid-state electronic-structure codes are devoid of hot topics of physics: incommensurate magnetic, superconducting and spin-liquid electronic states/phases. The temperature dependence of the solutions of electronic problem is not accessible either. These gaps are closed by the proposed ΘΦ (ThetaPhi) package.

Keywords

Superconducting phases, Spin-liquid phases, Spirally ordered magnetic phases, RVB, BCS, electronic structure of crystals

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Version History

Feb 05, 2021 Version 1

Version Notes

Submitted to JCC

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.13675831.v1
D O I: 10.26434/chemrxiv.13675831.v1 [opens in a new tab]

Funding

German Research Foundation through the Collaboration Research Grant 761 (Steel ab initio)
Russian Science Foundation, grant No 19-73-10206

Author’s competing interest statement

none

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