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Title: Shift-and-Invert Parallel Spectral Transformation Eigensolver: Massively Parallel Performance for Density-Functional Based Tight-Binding

Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1248169
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Chemistry; Journal Volume: 37; Journal Issue: 4
Publisher:
Wiley
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division
Country of Publication:
United States
Language:
English
Subject:
sparse matrices, spectrum slicing, generalized eigenvalue problem, semi-empirical methods, tight-binding DFT.