Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available

TY - JOUR

T1 - Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available

AU - Plekhanov, Evgeny

N1 - Funding Information: This work is supported by the German Research Foundation through the Collaboration Research Grant 761 (Steel ab initio—R. D.); by the Russian Science Foundation (grant No 19‐73‐10206 ‐ programming and testing) and the State Contract No 0081‐2019‐0018 (concept, discussion, and writing)—E. P. and A. T. 1 Publisher Copyright: © 2021 Wiley Periodicals LLC. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/8/5

Y1 - 2021/8/5

N2 - We present a standalone ΘΦ (ThetaPhi) package capable to read the results ofab initio DFT/PAW quantum-chemical solid-state calculations processed throughvarious tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen-Cooper-Schrieffer, BCS), spin-liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic-structure problems come out as temperature-dependent (exemplified by various superconducting and spin-liquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron, and spin-liquid and magnetically ordered states of a simplest nitrogen-based copper pseudo-oxide, CuNCN, resembling so-called metal-oxide framework (MOF) phases by the atomic interlinkage.

AB - We present a standalone ΘΦ (ThetaPhi) package capable to read the results ofab initio DFT/PAW quantum-chemical solid-state calculations processed throughvarious tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen-Cooper-Schrieffer, BCS), spin-liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic-structure problems come out as temperature-dependent (exemplified by various superconducting and spin-liquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron, and spin-liquid and magnetically ordered states of a simplest nitrogen-based copper pseudo-oxide, CuNCN, resembling so-called metal-oxide framework (MOF) phases by the atomic interlinkage.

UR - http://www.scopus.com/inward/record.url?scp=85106305160&partnerID=8YFLogxK

U2 - 10.1002/jcc.26561

DO - 10.1002/jcc.26561

M3 - Article

SN - 0192-8651

VL - 42

SP - 1498

EP - 1513

JO - JOURNAL OF COMPUTATIONAL CHEMISTRY

JF - JOURNAL OF COMPUTATIONAL CHEMISTRY

IS - 21

ER -