H
Hasan Metin Aktulga
Researcher at Michigan State University
Publications - 69
Citations - 3118
Hasan Metin Aktulga is an academic researcher from Michigan State University. The author has contributed to research in topics: ReaxFF & Solver. The author has an hindex of 13, co-authored 60 publications receiving 2245 citations. Previous affiliations of Hasan Metin Aktulga include Lawrence Berkeley National Laboratory & Purdue University.
Papers
More filters
Journal ArticleDOI
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle,Sungwook Hong,Mahbubul Islam,Sudhir B. Kylasa,Y. X. Zheng,Yun Kyung Shin,Chad E. Junkermeier,Roman Engel-Herbert,Michael J. Janik,Hasan Metin Aktulga,Toon Verstraelen,Ananth Grama,Adri C. T. van Duin +12 more
TL;DR: The reactive force field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties as mentioned in this paper, but it is often too computationally intense for simulations that consider the full dynamic evolution of a system.
Journal ArticleDOI
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
TL;DR: PuReMD is presented, which extends current spatio-temporal simulation capability for reactive atomistic systems by over an order of magnitude and incorporates efficient dynamic data structures, algorithmic optimizations, and effective solvers to deliver low per-time-step simulation time, with a small memory footprint.
Journal ArticleDOI
A reactive molecular dynamics simulation of the silica-water interface
TL;DR: This first-of-its-kind simulation achieves length and time scales required to investigate the detailed chemistry of the system, and is observed that water molecules penetrate a silica film through a proton-transfer process, similar to the Grotthuss mechanism.
Proceedings ArticleDOI
Optimizing Sparse Matrix-Multiple Vectors Multiplication for Nuclear Configuration Interaction Calculations
TL;DR: In this article, the authors present and analyze optimized implementations of SpMM and SpMM_T for the Many-body Fermion Dynamics for nuclei (MFDn) code, based on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures.
Journal ArticleDOI
Improving the scalability of a symmetric iterative eigensolver for multi-core platforms
TL;DR: An efficient and scalable symmetric iterative eigensolver developed for distributed memory multi‐core platforms is described, with over 80% parallel efficiency by major reductions in communication overheads for the sparse matrix‐vector multiplication and basis orthogonalization tasks.