An investigation of metastable electronic states in ab-initio simulations of mixed actinide ceramic oxide fuels

An investigation of metastable electronic states in ab-initio simulations of mixed actinide ceramic oxide fuels

First-principles calculations such as density functional theory (DFT) employ numerical approaches to solve the Schrodinger equation of a system. Standard functionals employed to determine the cohesive system energy, specifically the local density and generalized gradient approximations (LDA and GGA)...

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Bibliographic Details
Main Author: Lord, Adam
Published: Georgia Institute of Technology 2013
Subjects:
VASP
Ground state
Metastable states
MOX
Uranium dioxide
First principles
Ab initio
Actinide elements
Radioactive wastes
Multiscale modeling
Online Access:http://hdl.handle.net/1853/45840

Internet

http://hdl.handle.net/1853/45840

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