Abstract
Fragmentation methods reproduce the result of the exponential scaling full system calculation within an error about 1 kcal/mol. They serve as a robust linear scaling regime of quantum treatment for large molecular systems. As the response of fragmentation methods to convergence criteria in SCF iterations is different from that of full system calculation and the propagated convergence error is much smaller than the fragmentation error, the speed of fragmentation ab initio calculation can be further enhanced via loosening the convergence criterion in the calculation of each fragment without sacrificing the accuracy of the overall energy. Tests on single configuration calculations, geometry optimization and molecular dynamics simulation are performed.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
