Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

Foyevtsova, Kateryna; Krogel, Jaron T; Kim, Jeongnim; Kent, Paul R; Dagotto, Elbio R; Reboredo, Fernando A

doi:10.1103/PhysRevX.4.031003

Title: Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.4.031003· OSTI ID:1136808

Foyevtsova, Kateryna ^[1]; Krogel, Jaron T ^[1]; Kim, Jeongnim ^[1]; Kent, Paul R ^[1]; Dagotto, Elbio R ^[1]; Reboredo, Fernando A ^[1]

ORNL

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 1136808

Journal Information:: Physical Review. X, Vol. 4, Issue 3; ISSN 2160-3308

Country of Publication:: United States

Language:: English

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