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Slideshow

Bootstrap Embedding: A Fragmentation Approach for Molecules

Boyi Zhang
Boyi Zhang
Chemistry Building, Room 400
Physical Seminar

 

Abstract: Fragment embedding divides the description of a system into smaller and more cost-friendly pieces for computation. For systems with strong correlation, the challenge is to properly describe the entanglement effect of the environment on the embedded fragment. The recently developed Bootstrap Embedding [JCTC, 15, 4497 (2019)] uses overlapping fragments to improve fragment description at the edges,  and will be reviewed in this talk. 

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