Cache oblivious storage and access heuristics for blocked matrix-matrix multiplication - Nicolas Bock; Emanuel H. Rubensson; Pawel Salek; Anders M. N. Niklasson; Matt Challacombe (CoRR, 2008)

Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics. - Emanuel H. Rubensson; Anders M. N. Niklasson (SIAM J. Sci. Comput., 2014)

Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics. - Hristo N. Djidjev; Georg Hahn; Susan M. Mniszewski; Christian F. A. Negre; Anders M. N. Niklasson; Vivek B. Sardeshmukh (CSC, 2016)

The basic matrix library (BML) for quantum chemistry. - 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 (J. Supercomput., 2018)

Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics. - Hristo N. Djidjev; Georg Hahn; Susan M. Mniszewski; Christian F. A. Negre; Anders M. N. Niklasson (Algorithms, 2019)

Shadow Lagrangian dynamics for superfluidity. - Patrick Henning; Anders M. N. Niklasson (CoRR, 2019)

Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665). - 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 (CoRR, 2021)

Matrix Diagonalization as a Board Game: Teaching an Eigensolver the Fastest Path to Solution. - Philip Romero; Manish Bhattarai; Christian F. A. Negre; Anders M. N. Niklasson; Adetokunbo Adedoyin (CoRR, 2023)

Accelerating Matrix Diagonalization through Decision Transformers with Epsilon-Greedy Optimization. - Kshitij Bhatta; Geigh Zollicoffer; Manish Bhattarai; Phil Romero; Christian F. A. Negre; Anders M. N. Niklasson; Adetokunbo Adedoyin (CoRR, 2024)

Towards Faster Matrix Diagonalization with Graph Isomorphism Networks and the AlphaZero Framework. - Geigh Zollicoffer; Kshitij Bhatta; Manish Bhattarai; Phil Romero; Christian F. A. Negre; Anders M. N. Niklasson; Adetokunbo Adedoyin (CoRR, 2024)

Co-design for Particle Applications at Exascale. - 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 010; et al. (Comput. Sci. Eng., 2024)

GPU-Accelerated Charge-Equilibration for Shadow Molecular Dynamics in Python. - Mehmet Cagri Kaymak; Nicholas Lubbers; Christian F. A. Negre; Michael E. Wall; Anders M. N. Niklasson (CoRR, 2025)