Electronic Structure Calculations at Macroscopic Scales
Abstract
This report summarizes the research objectives achieved in this project during the period 03-01-2009 to 12-31-2011. Computational techniques have been developed that enable electronic structure calculations at macroscopic scales by seamless bridging of the quantum length-scale with continuum. The various components of the developed multi-scale scheme include (i) real-space formulation of density-functional theory (DFT); (ii) finite-element discretization; (iii) an adaptive coarse-graining through quasi-continuum reduction. The formulation has been developed for orbital-free DFT with non-local kinetic energy functionals. Studies on the energetics of defects in materials using the developed techniques have provided many new insights into the behavior of defects, and the complex nature of the interacting length-scales that influence their behavior. An extension of this formulation to Kohn-Sham DFT was attempted, and as part of this effort an efficient real-space formulation of Kohn-Sham DFT was developed. Studies show that the developed formulation compares favorably with existing conventional DFT implementations, enables consideration of complex geometries and boundary conditions, and exhibits good scalability on parallel computing architectures.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 02, 2012
- Accession Number
- ADA565332
Entities
People
- Vikram Gavini
Organizations
- University of Michigan