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Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics.
Emanuel H. Rubensson
Anders M. N. Niklasson
Published in:
SIAM J. Sci. Comput. (2014)
Keyphrases
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molecular dynamics
eigenvalues and eigenvectors
covariance matrix
quantum mechanics
singular value decomposition
high performance computing
correlation matrix
scientific data
molecular dynamics simulations
protein folding
fluid flow
symmetric matrices
optical flow
data management