Hybrid Extended Lagrangian, Post-Hartree-Fock Born-Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure
J Chem Theory Comput
.
2016 Jun 14;12(6):2493-508.
doi: 10.1021/acs.jctc.6b00001.
Epub 2016 Jun 2.
Authors
Junjie Li
1
,
Cody Haycraft
1
,
Srinivasan S Iyengar
1
Affiliation
1
Department of Chemistry and Department of Physics, Indiana University , 800 E. Kirkwood Ave., Bloomington, Indiana 47405, United States.
PMID:
27163283
DOI:
10.1021/acs.jctc.6b00001
No abstract available