Performance comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations
Master of Arts thesis
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.
Physical chemistry; Theoretical chemistry