Paul R Kent Distinguished R&D Staff Contact kentpr@ornl.gov | 865.574.4845 All Publications QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion... 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... Trustworthy Predictions... 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 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... Optimal Linear Water Density for Proton Transport in Tunnel Oxides... Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures... Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods... Intercalation-Induced Reversible Electrochromic Behavior of Two-Dimensional Ti3C2Tx MXene in Organic Electrolytes... Perspectives on van der Waals Density Functionals: The Case of TiS 2... Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond... A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s mod... Pagination Current page 1 Page 2 Page 3 … Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn GitHub Center for Predictive Simulation of Functional Materials 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
