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Accession Number ADA565332
Title Electronic Structure Calculations at Macroscopic Scales.
Publication Date Feb 2012
Media Count 9p
Personal Author V. Gavini
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.
Keywords Density functional theory
Electron energy
Electronic states
Electronic structure
Finite element analysis
Quasi-continuum methods
Real space

 
Source Agency Non Paid ADAS
NTIS Subject Category 99F - Physical & Theoretical Chemistry
72E - Operations Research
46 - Physics
Corporate Author Michigan Univ., Ann Arbor. Dept. of Mechanical Engineering.
Document Type Technical report
Title Note Final rept. 1 Mar 2009-31 Dec 2011.
NTIS Issue Number 1304
Contract Number FA9550-09-1-0240

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