Paul Kent Distinguished R&D Staff Contact 865.574.4845 | KENTPR@ORNL.GOV All Publications QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion... Toward a predictive theory of correlated materials QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Deciphering chemical order/disorder and material properties at the single-atom level... Role of Surface Structure on Li-ion Energy Storage Capacity of Two-dimensional Transition Metal Carbides Software stewardship and advancement of a high-performance computing scientific application: QMCPACK Roadmap on methods and software for electronic structure based simulations in chemistry and materials Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation... JARVIS-Leaderboard: a large scale benchmark of materials design methods Software engineering to sustain a high-performance computing scientific application: QMCPACK DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors... Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state... Existence of La-site antisite defects in LaMO3(M=Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo Existence of La-site antisite defects in LaMO3 (M=Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo Application Experiences on a GPU-Accelerated Arm-based HPC Testbed A High-Performance Design for Hierarchical Parallelism in the QMCPACK Monte Carlo code... Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes How Water Attacks MXene Origin of metal-insulator transitions in correlated perovskite metals OpenMP application experiences: Porting to accelerated nodes Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories Investigating the Accuracy of Water Models through the Van Hove Correlation Function Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures Pagination Current page 1 Page 2 Page 3 … Next page ›â¶Äº Last page Last » Key Links Curriculum Vitae Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group Physical Sciences Directorate User Facilities Center for Nanophase Materials Sciences Theory and Computation Section Nanomaterials Theory Institute Group
