Jaron Krogel Research Staff Contact 865.576.6204 | KROGELJT@ORNL.GOV All Publications CrI3 revisited with a many-body ab initio theoretical approach Toward quantum Monte Carlo forces on heavier ions: Scaling properties From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond Perspectives on van der Waals Density Functionals: The Case of TiS 2 Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface... Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion... Local structure of potassium doped nickel oxide: a combined experimental-theoretical study Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal... Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides Nanoscale Control of Oxygen Defects and Metal–Insulator Transition in Epitaxial Vanadium Dioxides QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2 Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo Electronic properties of doped and defective NiO: A quantum Monte Carlo study Development of QMCPACK for Exascale Scientific Computing MnNiO3 revisited with modern theoretical and experimental methods Accuracy of ab initio electron correlation and electron densities in vanadium dioxide Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3... Pagination First page « First Previous page ‹â¶Ä¹ Page 1 Current page 2 Page 3 Next page ›â¶Äº Last page Last » Key Links Organizations Physical Sciences Directorate Materials Science and Technology Division Materials Theory, Modeling and Simulation Section Materials Theory Group
