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Kenneth W Leiter
Kenneth W Leiter
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Year
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
1892015
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
1712013
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
442019
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
352014
Accelerated scale-bridging through adaptive surrogate model evaluation
KW Leiter, BC Barnes, R Becker, J Knap
Journal of Computational Science 27, 91-106, 2018
312018
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
302016
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
242015
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
232015
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
192020
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
162015
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
152017
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
142021
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
132013
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
92017
Accelerated scale bridging with sparsely approximated Gaussian learning
T Wang, KW Leiter, P Plecháč, J Knap
Journal of Computational Physics 403, 109049, 2020
62020
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
52017
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
22023
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
22023
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
12017
User’s Guide for the Hierarchical MultiScale Framework (HMS)
KW Leiter, JC Crone, J Knap
2023
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