Development of Self-Interaction Corrected Density Functionals for Naval Applications and Systems
Abstract
In applications to functional and structural molecules and materials there are two problems which limit the community’s ability to predict the properties of the system or the processes performed by the system. In the first fundamental case, the so-called self-interaction error in density functional approximations can cause both quantitative and qualitative errors if the system of interest contains: (1) fragments with differing electronegativities, (2) localized and delocalized electrons (3) tightly bound f-electrons or (4) spin ordering. In the second, practical case, the order-N methodologies depend heavily on the ability to decompose the electronic states of a multi-atom system into Wannier functions which do not have a generalization to metallic systems including structural materials. The work proposed will simultaneously address both of these problems through the use of a new type of density-matrix decomposition based upon the easily constructed L¨owdin orthonormalized Fermi-orbitals [1, 2, 3, 4]. These orbitals depend directly upon the Kohn- Sham orbitals and parametrically on a set of quasi-classical electronic positions which lead to naturally localized orbitals that are based entirely on the variational minimization of the total energy. This proposal seeks to develop computationally useful expressions for the first and second derivatives of these quasi-classical electronic positions and complete the self-consistent loop. These developments are needed prior to widespread distribution of the method and prior to development of explicit self-interaction corrected functionals.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Nov 23, 2016
- Source ID
- N000141612464
Entities
People
- Mark R Pederson
Organizations
- Johns Hopkins University
- Office of Naval Research
- United States Navy