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Thesis

Numerical analysis of variational problems in atomistic interaction models

Abstract:

The present thesis consists of two parts. The first part is devoted to the analysis of discretizations of a class of basic electronic density functionals. In the second part we suggest and analyze Quasicontinuum Methods for an atomistic interaction potential that is based on a field.

We begin by formulating and analyzing a model for the study of finite clusters of atoms or localized defects in infinite crystals based on a version of the classical Thomas{Fermi{Dirac{von Weizs?acker de...

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Institution:
University of Oxford
Division:
MPLS
Department:
Mathematical Institute
Oxford college:
Queen's College
Role:
Author

Contributors

Division:
MPLS
Department:
Mathematical Institute
Role:
Supervisor
Division:
MPLS
Department:
Mathematical Institute
Role:
Supervisor
Publication date:
2011
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK
Language:
English
Keywords:
Subjects:
UUID:
uuid:35cbf04e-28ea-4eee-bfe6-73fe722b6d6c
Local pid:
ora:5568
Deposit date:
2011-07-18

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