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Direct energy functional minimization under orthogonality constraints, , , and . The Journal of Chemical Physics, 128 (8): 084113 (2008)Shadow Lagrangian dynamics for superfluidity., and . CoRR, (2019)The basic matrix library (BML) for quantum chemistry., , , , , , , , and . J. Supercomput., 74 (11): 6201-6219 (2018)Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics., , , , , and . CSC, page 42-51. SIAM, (2016)Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics., and . SIAM J. Sci. Comput., (2014)Cache oblivious storage and access heuristics for blocked matrix-matrix multiplication, , , , and . CoRR, (2008)Matrix Diagonalization as a Board Game: Teaching an Eigensolver the Fastest Path to Solution., , , , and . CoRR, (2023)Using Graph Partitioning for Scalable Distributed Quantum Molecular Dynamics., , , , and . Algorithms, 12 (9): 187 (2019)Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665)., , , , , , , , and . CoRR, (2021)