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Title: Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Sponsoring Org.:
USDOE Director. Office of Science. Advanced ScientificComputing Research
OSTI Identifier:
926286
Report Number(s):
LBNL-59974
R&D Project: K11116; BnR: KJ0101030; TRN: US200807%%623
DOE Contract Number:  
DE-AC02-05CH11231
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 73; Journal Issue: 19; Related Information: Journal Publication Date: 05/2006
Country of Publication:
United States
Language:
English
Subject:
36; GEOMETRY; IMPLEMENTATION; NANOSTRUCTURES; OPTIMIZATION; geometry optimization motif Hessian matrix preconditioned CGnanostructures convergence acceleration atomic relaxation

Citation Formats

Zhao, Zhengji, Wang, Lin-Wang, and Meza, Juan. Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures. United States: N. p., 2006. Web. doi:10.1103/PhysRevB.73.193309.
Zhao, Zhengji, Wang, Lin-Wang, & Meza, Juan. Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures. United States. doi:10.1103/PhysRevB.73.193309.
Zhao, Zhengji, Wang, Lin-Wang, and Meza, Juan. Wed . "Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures". United States. doi:10.1103/PhysRevB.73.193309. https://www.osti.gov/servlets/purl/926286.
@article{osti_926286,
title = {Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures},
author = {Zhao, Zhengji and Wang, Lin-Wang and Meza, Juan},
abstractNote = {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.},
doi = {10.1103/PhysRevB.73.193309},
journal = {Physical Review B},
number = 19,
volume = 73,
place = {United States},
year = {Wed Apr 05 00:00:00 EDT 2006},
month = {Wed Apr 05 00:00:00 EDT 2006}
}