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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.
The author reports on new high-fidelity simulations of charge carriers in the high-T$_c$ cuprate materials using quantum Monte Carlo techniques applied to the first principles Hamiltonian. With this high accuracy technique, the doped ground state is
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a double-counting correction, which takes into account the latti
Thermoelectric properties of the system La$_2$NiO$_{4+delta}$ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied of an increase
We investigate the Cu $L_3$ edge resonant inelastic x-ray scattering (RIXS) spectra of a quasi-1D antiferromagnet Ca$_2$CuO$_3$. In addition to the magnetic excitations, which are well-described by the two-spinon continuum, we observe two dispersive
Thermoelectric properties of the system La$_2$NiO$_{4+delta}$ have been recently discussed [Phys. Rev. B 86, 165114 (2012)] via ab initio calculations. An optimum hole-doping value was obtained with reasonable thermopower and thermoelectric figure of