Abstract
We have derived the fourth-order generalized density matrix expansion and used it to construct various exchange-energy functionals. The fourth-order terms depend on several quantities containing invariants of the second-order derivative matrices of the orbitals and the electron density. The impact of these variables on the accuracy of exchange functionals has never been studied before and we here demonstrate their importance. The new exchange functionals show excellent accuracy (as compared to Hartree–Fock exchange energies) surpassing those of our previously developed exchange functionals.
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.
