Computational Materials Workshop
Where: Oak Ridge National Laboratory, Building 5100 (JICS), Room 260
When: December 10–14, 2007
Registration Fee: None
Outline
The computational modeling of the properties of materials and nanostructures has become a fundamental component for the success of nanotechnology and a modern nanoscientist needs to master the most important simulation techniques for a synergic integration of theory, modeling, and experiments.
This workshop is designed for scientists with a strong interest in the modeling of the properties of materials with advanced quantum simulation techniques. In the workshop we will start from the basics of Density Functional Theory for the study of the electronic properties of materials and nanostructures and proceed to illustrate how one can predict physical quantities as measured in experiments using computational tools. We will then address how the electronic aspect can be integrated in other atomistic simulation techniques, such as in Car-Parrinello Molecular Dynamics. The lectures will be integrated with computer laboratories and hands-on exercises in which participants will be asked to simulate properties of real physical systems using state-of-the-art software packages for electronic structure simulations. The workshop will be designed with a strong focus on applications; however, a minimal background in quantum mechanics and solid-state physics (or equivalent) is recommended. Download detailed agenda (PDF).
Workshop Objectives
At the end of this workshop participants should be able to identify the best computational strategy for solving the electronic structure problem at hand, apply the correct procedure and interpret the results with a good knowledge of the known methodological limitations. Participants should be able to run a state-of-the-art software package for electronic structure calculations (quantum-ESPRESSO), design specific computational experiments, and be able to assess the precision and accuracy of the results. They should also be able to appreciate and comprehend seminars and scientific papers related to the subject of the course. Computer laboratories and students’ projects will be designed to accomplish these goals
Principal Instructor
Marco Buongiorno Nardelli
CHiPS and Department of Physics
CSMD, Oak Ridge National Laboratory
email: mbnardelli@ncsu.edu
URL: http://ermes.physics.ncsu.edu
Other guest instructors will include experts in the field from ORNL and other core universities. Guest speakers will be announced on this site.
Instructional Material and Textbooks
The instructional materials will be based on cutting-edge, contemporary research with an emphasis on problems in nanoscale physics and engineering. Lectures will mostly draw upon from material by
R. M. Martin, Electronic Structure, Cambridge.
Relevant research articles and reviews will be distributed as course material.
Laboratory work and students’ projects will use the quantum-ESPRESSO software package (http://www.pwscf.org). Basic knowledge of the UNIX programming environment is required.
Topics
Overview of quantum mechanics concepts
Overview of solid-state physics concepts
The many-body problem and Density Functional Theory
Kohn-Sham equations and bands in crystals
Plane waves
Localized orbitals
Augmented functions
Pseudopotentials in electronic structure theory
Local-density approximation and beyond
Basic algorithms and functionalities
Forces and stresses
Density Functional Perturbation Theory
Lattice dynamics
Spontaneous polarization, localization and Berry’s phases
Wannier functions
Nonequilibrium Green’s functions and electronic transport in nanostructures
Chemical reactions and transition-state searches: the Nudged Elastic Band method
Statistical mechanics and molecular dynamics
The Car-Parrinello method and other advanced simulation techniques
Laboratories will cover topical subjects such as graphical applications for visualization of the data, hands-on exercises, overview of programming environments for high-performance computing, etc.
Lectures
Day 1:
Lecture 1: Overview
Lecture 2: Theoretical background - quantum mechanics
Lecture 3:Theoretical background - crystal symmetry and Bloch states
Lecture 4: Uniform electron gas and simple metals
Lecture 5: Density Functional Theory I
Lecture 6: Density Functional Theory II