Abstract
An absolute energy minimum variational principle is used for carrying out linear-scalingcalculations with non-orthogonal localized orbitals. Comparing with results based onorthogonal localized molecular orbitals, the method is shown to give significantly moreaccurate results when the localized molecular orbitals are allowed to be non-orthogonal.This is made possible by introducing a second minimization for approximatingthe inverse overlap matrix. We also show how an exact line search may be usedefficiently with the conjugate gradient method for minimizing the energy functional.
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.
