Anders M. N. Niklasson

13 papers Journal 12Unranked 1

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis. J. Chem. Inf. Model. Rae A. Corrigan Grove, Michael A. Moxley, Christian F. A. Negre, Marc J. Cawkwell, Anders M. N. Niklasson, Susan M. Mniszewski, Nathan Smith, Kevin Prososki, Mark A. Wilson, Michael E. Wall
2025	J	`jnl`	GPU-Accelerated Charge-Equilibration for Shadow Molecular Dynamics in Python. CoRR Mehmet Cagri Kaymak, Nicholas Lubbers, Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson
2024	J	`jnl`	Accelerating Matrix Diagonalization through Decision Transformers with Epsilon-Greedy Optimization. CoRR Kshitij Bhatta, Geigh Zollicoffer, Manish Bhattarai, Phil Romero, Christian F. A. Negre, Anders M. N. Niklasson, Adetokunbo Adedoyin
2024	J	`jnl`	Co-design for Particle Applications at Exascale. Comput. Sci. Eng. Samuel Temple Reeve, Jean-Luc Fattebert, Stephen Dewitt, Pablo Seleson, David Joy, Stuart R. Slattery, Aaron Scheinberg, Rene Halver, Christoph Junghans, Christian F. A. Negre, Michael E. Wall, Yu Zhang, Anders M. N. Niklasson, James F. Belak, Susan M. Mniszewski, Danny Perez
2024	J	`jnl`	Towards Faster Matrix Diagonalization with Graph Isomorphism Networks and the AlphaZero Framework. CoRR Geigh Zollicoffer, Kshitij Bhatta, Manish Bhattarai, Phil Romero, Christian F. A. Negre, Anders M. N. Niklasson, Adetokunbo Adedoyin
2023	J	`jnl`	Matrix Diagonalization as a Board Game: Teaching an Eigensolver the Fastest Path to Solution. CoRR Philip Romero, Manish Bhattarai, Christian F. A. Negre, Anders M. N. Niklasson, Adetokunbo Adedoyin
2021	J	`jnl`	Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665). CoRR Adetokunbo Adedoyin, Christian F. A. Negre, Jamaludin Mohd-Yusof, Nicolas Bock, Daniel Osei-Kuffuor, Jean-Luc Fattebert, Michael E. Wall, Anders M. N. Niklasson, Susan M. Mniszewski
2019	J	`jnl`	Shadow Lagrangian dynamics for superfluidity. CoRR Patrick Henning, Anders M. N. Niklasson
2019	J	`jnl`	Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics. Algorithms Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski, Christian F. A. Negre, Anders M. N. Niklasson
2018	J	`jnl`	The basic matrix library (BML) for quantum chemistry. J. Supercomput. Nicolas Bock, Christian F. A. Negre, Susan M. Mniszewski, Jamaludin Mohd-Yusof, Bálint Aradi, Jean-Luc Fattebert, Daniel Osei-Kuffuor, Timothy C. Germann, Anders M. N. Niklasson
2016	—	`conf`	Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics. CSC Hristo N. Djidjev, Georg Hahn, Susan M. Mniszewski, Christian F. A. Negre, Anders M. N. Niklasson, Vivek B. Sardeshmukh
2014	J	`jnl`	Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics. SIAM J. Sci. Comput. Emanuel H. Rubensson, Anders M. N. Niklasson
2008	J	`jnl`	Cache oblivious storage and access heuristics for blocked matrix-matrix multiplication CoRR Nicolas Bock, Emanuel H. Rubensson, Pawel Salek, Anders M. N. Niklasson, Matt Challacombe