Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures
Journal Article
·
· Physical Review B
A simple method to estimate the atomic degree Hessian matrixof a nanosystem is presented. The estimated Hessian matrix, based on themotif decomposition of the nanosystem, can be used to accelerate abinitio atomic relaxations with speedups of 2 to 4 depending on the sizeof the system. In addition, the programing implementation for using thismethod in a standard ab initio package is trivial.
- Research Organization:
- Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director. Office of Science. Advanced ScientificComputing Research
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 926286
- Report Number(s):
- LBNL--59974; BnR: KJ0101030
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 19 Vol. 73
- Country of Publication:
- United States
- Language:
- English
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