Bootstrap Embedding for Molecules
Fragment embedding is one way to circumvent the high computational scaling of accurate electron correlation methods. The challenge of applying fragment embedding to molecular systems primarily lies in the strong entanglement and correlation that prevent accurate fragmentation across chemical bonds....
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2019
|
| Online Access: | https://hdl.handle.net/1721.1/122290 |