2004/11/10 by Ji-Woo Lee, Luboš Mitáš, Lee, Ji-Woo +4 · 1 citation
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0411247
4 pages, 2 figures
arxiv created 2004/11/10 · openalex publication_date 2004/11/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron correlation is recovered by the fixed-node QMC. The correlation effects are significant and QMC estimations of the gap and cohesion show a very good agreement with experiment. Comparison with hybrid functional results points out the importance of the exact exchange for improvement of the Density Functional description of transition metal oxide systems.