We propose an efficient way to calculate the electronic structure of large systems by combining a linear-scaling first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai–Sugiura method. [1] It is available on arXiv

[1] J. Chem. Theory Comput. 13 4146 (2017) DOI:10.1021/acs.jctc.7b00385

This entry was posted on 2017/7/17.