Performance comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations

Description

We report a performance comparison of two linear-scaling
methods which avoid the diagonalization bottleneck of traditional
electronic structure algorithms. The Chebyshev expansion
method (CEWI) is implemented for carbon tight-binding
calculations of large systems and its memory and timing requirements
compared to those of our previously implemented
conjugate gradient density matrix search (CG-DMS). Benchmark
calculations are carried out on icosahedral fullerenes from
C60 to C8640 and the linear scaling memory and CPU requirements
of CEM demonstrated. We show that the CPU requisites
of CEM and CG-DMS are similar for calculations with comparable
accuracy.

Links & Downloads

1. http://hdl.handle.net/1911/20474

Tags

Chemistry, Physical and theoretical

Additional Fields

Identifer	oai:union.ndltd.org:RICE/oai:scholarship.rice.edu:1911/20474
Date	January 1998
Source Sets	Rice University
Language	English
Detected Language	English
Type	Thesis, Text
Format	application/pdf