Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca${}_2$CuO${}_3$

Abstract

In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground state properties of strongly correlated materials.

Published in Physical Review X

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The challenge of unravelling magnetic properties in LaFeAsO
• Spin-Orbital Separation in the quasi 1D Mott-insulator Sr2CuO3
• Antiferromagnetic superexchange interactions in LaOFeAs
• Quantum Monte Carlo calculations of structural properties of FeO under pressure
• Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum

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