Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions
The methodological development and computational implementation of linear scaling quantum chemistry methods for the accurate calculation of electronic structure and properties of periodic systems (solids, surfaces, and polymers) and their application to chemical problems of DOE relevance.
- Research Organization:
- Rice Univ., Houston, TX (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- FG02-01ER15232
- OSTI ID:
- 927091
- Report Number(s):
- DOE/ER15232; TRN: US201008%%393
- Country of Publication:
- United States
- Language:
- English
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