Acceleration of Semiempirical Quantum Mechanical Calculations by Extended Lagrangian Molecular Dynamics Approach
Author:
Affiliation:
1. Department of Chemistry and Computational Life Science Cluster (CLiC), Umeå University, 901 87, Umeå, Sweden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct400117k
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