7-days of FREE Audio papers, translation & more with Prime
7-days of FREE Prime access
7-days of FREE Audio papers, translation & more with Prime
7-days of FREE Prime access
https://doi.org/10.1557/proc-491-35
Copy DOIJournal: MRS Proceedings | Publication Date: Jan 1, 1997 |
ABSTRACTGeneralized functionals are constructed from the exchange-correlation energy by a Legendre transformation which makes the new functionals stationary at the electronic charge density, potential, and wave functions for the ground-state. Using generalized functionals, the density, potential, and wave functions can be independently parameterized and varied to determine the ground-state energy-surface for a system of atoms. This eliminates the computationally awkward steps of constructing densities from wave functions or potentials from densities, and is particularly well suited to parameterizations using tight-binding orbitale together with atomic-like densities and potentials. For each choice of parameters, the only quantities which must be computed are the electron-electron energy for the density, the integral of the potential over the density, and the band structure energy for the wave functions. To second order in the density, potential, and wave functions, the energy for a configuration of atoms is given by the generalized functional evaluated at a superposition of atomic densities, a potential made by stitching together the atomic potentials where they are equal, and atomic wave functions. For more accurate stationary energies the densities, potentials, and wave functions can be improved by one or more conjugate gradient steps.
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.