Exchange interactions and magnetic phases of transition metal oxides:   benchmarking advanced ab initio methods
  The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g. plane waves vs. atomic orbitals) 
T. Archer, C.D. Pemmaraju and S. Sanvito, C. Franchini and J. He, A.   Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R...
cond-mat.str-el