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

[摘要] We report a performance comparison of two linear-scalingmethods which avoid the diagonalization bottleneck of traditionalelectronic structure algorithms. The Chebyshev expansionmethod (CEWI) is implemented for carbon tight-bindingcalculations of large systems and its memory and timing requirementscompared to those of our previously implementedconjugate gradient density matrix search (CG-DMS). Benchmarkcalculations are carried out on icosahedral fullerenes fromC60 to C8640 and the linear scaling memory and CPU requirementsof CEM demonstrated. We show that the CPU requisitesof CEM and CG-DMS are similar for calculations with comparableaccuracy.

[发布机构] Rice University

[效力级别] chemistry