Towards high throughput screening of electrochemical stability of battery electrolytes O Borodin, M Olguin, CE Spear, KW Leiter, J Knap Nanotechnology 26 (35), 354003, 2015 | 193 | 2015 |
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory P Motamarri, MR Nowak, K Leiter, J Knap, V Gavini Journal of Computational Physics 253, 308-343, 2013 | 175 | 2013 |
Mastering the scales: a survey on the benefits of multiscale computing software D Groen, J Knap, P Neumann, D Suleimenova, L Veen, K Leiter Philosophical Transactions of the Royal Society A 377 (2142), 20180147, 2019 | 47 | 2019 |
A multiply parallel implementation of finite element-based discrete dislocation dynamics for arbitrary geometries JC Crone, PW Chung, KW Leiter, J Knap, S Aubry, G Hommes, A Arsenlis Modelling and Simulation in Materials Science and Engineering 22 (3), 035014, 2014 | 35 | 2014 |
Accelerated scale-bridging through adaptive surrogate model evaluation KW Leiter, BC Barnes, R Becker, J Knap Journal of Computational Science 27, 91-106, 2018 | 32 | 2018 |
A computational framework for scale‐bridging in multi‐scale simulations J Knap, C Spear, K Leiter, R Becker, D Powell International Journal for Numerical Methods in Engineering 108 (13), 1649-1666, 2016 | 30 | 2016 |
Challenges with quantum chemistry-based screening of electrochemical stability of lithium battery electrolytes O Borodin, M Olguin, C Spear, K Leiter, J Knap, G Yushin, A Childs, K Xu ECS Transactions 69 (1), 113, 2015 | 24 | 2015 |
Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science J Knap, CE Spear, O Borodin, KW Leiter Nanotechnology 26 (43), 434004, 2015 | 23 | 2015 |
Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials BC Barnes, KW Leiter, JP Larentzos, JK Brennan Propellants, Explosives, Pyrotechnics 45 (2), 177-195, 2020 | 19 | 2020 |
Extended Hückel and Slater’s rule initial guess for real space grid-based density functional theory M Lee, K Leiter, C Eisner, J Crone, J Knap Computational and Theoretical Chemistry 1062, 24-29, 2015 | 16 | 2015 |
Enhancing hierarchical multiscale off-road mobility model by neural network surrogate model G Chen, H Yamashita, Y Ruan, P Jayakumar, J Knap, KW Leiter, X Yang, ... Journal of computational and nonlinear dynamics 16 (8), 081005, 2021 | 15 | 2021 |
LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation BC Barnes, KW Leiter, R Becker, J Knap, JK Brennan Modelling and Simulation in Materials Science and Engineering 25 (5), 055006, 2017 | 15 | 2017 |
An algorithm for massively parallel dislocation dynamics simulations of small scale plasticity KW Leiter, JC Crone, J Knap Journal of Computational Science 4 (5), 401-411, 2013 | 13 | 2013 |
Hierarchical multiscale framework for materials modeling: Equation of state implementation and application to a Taylor anvil impact test of RDX BC Barnes, CE Spear, KW Leiter, R Becker, J Knap, M Lísal, JK Brennan AIP Conference Proceedings 1793 (1), 2017 | 9 | 2017 |
Accelerated scale bridging with sparsely approximated Gaussian learning T Wang, KW Leiter, P Plecháč, J Knap Journal of Computational Physics 403, 109049, 2020 | 6 | 2020 |
Atom-partitioned multipole expansions for electrostatic potential boundary conditions M Lee, K Leiter, C Eisner, J Knap Journal of Computational Physics 328, 344-353, 2017 | 5 | 2017 |
Hierarchical MPM-ANN Multiscale Terrain Model for High-Fidelity Off-Road Mobility Simulations: A Coupled MBD-FE-MPM-ANN Approach G Chen, H Yamashita, Y Ruan, P Jayakumar, D Gorsich, J Knap, ... Journal of Computational and Nonlinear Dynamics 18 (7), 071001, 2023 | 3 | 2023 |
Temporal scale-bridging of chemistry in a multiscale model: Application to reactivity of an energetic material KW Leiter, JP Larentzos, BC Barnes, JK Brennan, R Becker, J Knap Journal of Computational Physics 472, 111682, 2023 | 3 | 2023 |
A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory M Lee, K Leiter, C Eisner, A Breuer, X Wang The Journal of Chemical Physics 147 (11), 2017 | 1 | 2017 |
User’s Guide for the Hierarchical MultiScale Framework (HMS) KW Leiter, JC Crone, J Knap | | 2023 |