Abstract
Transition metal-oxides (TM) play a central role in many applications and in the fundamental research for advance materials. The standard computational methods to study these systems are based on Density Functional Theory (DFT) approximations. These approximations, however, are unreliable for a wide range of TM because they are based on model systems. A natural solution to overcome the intrinsic limitations of DFT approximations is to directly solve the many-body problem in TM. Today this is only practical by applying quantum Monte Carlo (QMC) methods. We will show that QMC methods, such as diffusion quantum Monte Carlo (DMC), are now practical to study multiple properties of TM. The application of DMC to study the structural, electronic and ionic defect properties of various TM, including ZnO, LaFeO3 and SrFeO3, will be presented.
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