Multiscale ab initio approaches to materials physics
Name
52569466-MIT.pdf
Description
Full printable version
Size
9.71 MB
Format
Adobe PDF
Checksum (MD5)
f281ea6c84b7a160eff77fae94091f8b
Author(s)
Engeness, Torkel Dyrbaek, 1972-
Advisor(s)
Tomás A. Arias and John D. Joannopoulos.
Date Issued
2003
Publisher
Massachusetts Institute of Technology
Abstract
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.
Description
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 2003.
Includes bibliographical references (leaves 157-162).
Subjects
Physics.
MIT Department
Massachusetts Institute of Technology. Department of Physics
Terms of Use
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.
Persistent DSpace Link
