Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding. (2020)
Attributed to:
Multi-Scale Framework for Quantum Mechanical Simulations of Organic Electronics
funded by
EPSRC
Abstract
No abstract provided
Bibliographic Information
Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.9b01152
PubMed Identifier: 32216343
Publication URI: http://europepmc.org/abstract/MED/32216343
Type: Journal Article/Review
Volume: 16
Parent Publication: Journal of chemical theory and computation
Issue: 5
ISSN: 1549-9618