University of Illinois Urbana-Champaign

A quantum Monte Carlo study of pseudopotentials and metal surfaces

Acioli, Paulo Hora

This item is only available for download by members of the University of Illinois community. Students, faculty, and staff at the U of I may log in with your NetID and password to view the item. If you are trying to access an Illinois-restricted dissertation or thesis, you can request a copy through your library's Inter-Library Loan office or purchase a copy directly from ProQuest.

Permalink

https://hdl.handle.net/2142/22991

Description

Title
A quantum Monte Carlo study of pseudopotentials and metal surfaces
Author(s)
Acioli, Paulo Hora
Issue Date
1995
Doctoral Committee Chair(s)
Ceperley, David M.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
  • Chemistry, Physical
  • Physics, Molecular
  • Physics, Condensed Matter
  • Physics, Atomic
Language
eng
Abstract
  • Quantum Monte Carlo has been established as a powerful computational tool to study quantum many-body systems. It has been successfully applied to small atoms and molecules, the electron gas, hydrogen at high pressures, silicon and carbon clusters, solid silicon and jellium surfaces. The importance of quantum Monte Carlo for these systems is the very accurate treatment of electronic correlation and in the case of hydrogen the direct treatment of the zero-point motion of protons.
  • In this thesis we propose a method of generating pseudopotentials from correlated wave functions, based on the properties of the one-body density matrix and its natural orbitals. We used quantum Monte Carlo techniques to investigate the influence of electronic correlation in obtaining the one-body density matrix and natural orbitals of lithium, carbon and neon, and their influence in the generation of pseudopotentials.
  • In the second part of this work we applied quantum Monte Carlo methods for the study of highly inhomogeneous systems, namely metal surfaces. We did a study of jellium surfaces at a range of densities representative of metals in Nature. In this work we were concerned to learn more about the nature of the wave function and correlation effects in such systems. Such understanding is very important in the construction of wave functions for real metals and in the development and improvement of approximations used in density functional theory. We present results for electronic densities, pair correlation functions and surfaces energies. The results obtained in such calculations provide important benchmarks for other methods.
Type of Resource
text
Permalink
http://hdl.handle.net/2142/22991
Copyright and License Information
Copyright 1995 Acioli, Paulo Hora

Owning Collections

Graduate Dissertations and Theses at Illinois PRIMARY
Graduate Theses and Dissertations at Illinois
Dissertations and Theses - Physics
Dissertations in Physics