Multiscale ab initio approaches to materials physics

This work presents new ab initio approaches to materials physics. We first introduce the multiscale approach to determination of thermal properties and changes in free energy. With this approach one can perform thermal averaging of ensembles of states with ab initio methods, thus enabling ab initio calculations of free energy changes. We use this method to perform an ab initio calculation of the free energy of reconstruction in the 300 reconstruction of silicon. In the next chapters we introduce a completely new approach to electronic structure calculations, using a new, real-space bais set (wavelets) which enables all-electron calculations of complex systems. By eliminating the need for pseudopotentials for decsribing the core, one can for the first time access the true density functional energy of a system through systematic convergence. In the final chapter we combine this method with the generalized gradient approximation to perform calculations on high-pressure phases of boron.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Physics.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2003

Author dc:creator

• Engeness, Torkel Dyrbaek, 1972-

Advisor dc:contributor.advisor

• Tomás A. Arias and John D. Joannopoulos.

• Physics.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/8023

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/8023