Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations
Author:
Publisher
American Physical Society (APS)
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.78.235119/fulltext
Reference24 articles.
1. QM/MM: what have we learned, where are we, and where do we go from here?
2. Frozen density functional approach for ab initio calculations of solvated molecules
3. Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
4. Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles
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