Abstract
Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals. For large systems this approach is potentially faster since it offers O(N) scaling with respect to the number of atoms in the system. We derive a class of algorithms based on projection to calculate either the localized orbitals or the density matrix.
Published Version
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.
