Year: 2024
Type: preprint
Abstract: A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock matrix that can readily be evaluated analytically, so as to minimize numerical noises arising from the semi-numerical and numerical integrations. As a result, the combination of aMECP with a medium grid and aCOSx with a coarse grid is already sufficient to achieve an accuracy of less than 1μEh/atom in total energies. The acceleration of aMECP+aCOSx over the analytic Fock build is already seen in calculations of small molecular systems and is more enhanced in calculations of large molecules with extended basis sets.
Source: arXiv (Cornell University)
Authors: Zhang, Yong, Lei, Rongding, Suo, Bingbing, Liu, Wenjian
Institutions: Qingdao University, Northwest University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4404352374