The
Department of
Materials Science and Engineering
EMA6804
Computational Materials Science Engineering (3 Credits)
Spring, 2008
MAE 126
Tuesdays and
Thursdays 2nd and 3rd periods
Goal: To train students in
the application of common quantum mechanical software packages to the study of
problems in materials science. This includes learning about the theoretical
underpinnings of the methods used in the software packages and how to best apply
these methods to the computational study of materials. The particular software
packages that will be emphasized are GAUSSIAN and VASP.
Instructor:
Dr. S. B.
Sinnott
TA:
Mr. Pankaj Nerikar
Office:
154 Rhines Hall
Office:
267
Phone:
846-3778
Phone:
846-3767
Email: ssinn@mse.ufl.edu
Email: pankaj.nerikar@gmail.com
Sinnott Office
Hours: TBD
Texts:
1.
“Essentials of Computational Chemistry: Theories and Models”, 2nd
Edition, Christopher J. Cramer, Wiley, 2004
2. “Electronic Structure: Basic Theory and Practical Methods”, Richard M.
Martin,
Computer accounts:
Students will have
access to a computer cluster on which they will run programs discussed in the
class.
Prerequisites:
1.
EMA 6313 or equivalent broad and fundamental knowledge of the structure and
properties of materials
2. Some
experience programming in C/C++, FORTRAN, or another language suitable for
scientific programming
Topics:
1. Introduction and background
2. Molecular orbital theory (semi-empirical,
Hartree-Fock, with correlation) and optical properties of materials
3. Excited electronic states and optical properties of
materials
4. Hybrid quantal/classical
methods
5. Density functional theory (pseudopotentials, plane
waves) and their application to ceramics, metals and polymers
6. Semi-empirical methods (tight-binding, localized
orbitals, other approaches) and their application to ceramics, metals and
polymers
7. Quantum MD
Grading:
Projects and Group Reports
60% primarily computational
Individual Oral
Presentation
20% 20 minute presentation
Written
report
20%
10 page paper
Final letter grade will be
determined by the instructor.
Schedule for the Semester
Tues., Jan. 8, 3rd
period:
Introduction to the course
Thur., Jan. 10, 2nd and 3rd
periods: Energy and
molecular mechanics
Tues., Jan. 15, 3rd
period:
TA will familiarize everyone with the cluster and
Gaussian
Thurs., Jan. 17, 2nd and 3rd
periods: Geometry
optimization, MD, and MC
Tues., Jan. 22, 2nd and 3rd
periods: Geometry
optimization, MD, and MC
Thurs., Jan. 24, 2nd and 3rd
periods: Molecular
orbital theory, HW 1 due
Tues., Jan. 29, 2nd and 3rd
periods: Molecular
orbital theory
Thurs., Jan. 31, 2nd and 3rd
periods: Lab with the TA in class on Gaussian
Tues., Feb. 5, 2nd and 3rd
periods: Semi-empirical
MO theory and ab initio
Thurs., Feb. 7, 2nd and 3rd
periods: Ab initio
Tues., Feb. 12, 2nd and 3rd
periods: Electron
correlation in MO theory
Thurs., Feb. 14, 2nd and 3rd
periods: Electron correlation
in MO theory, HW 2 due
Tues., Feb. 19, 2nd and 3rd
periods: DFT + KS
theory + XC functionals
Thurs., Feb. 21, 2nd and 3rd
periods Lab with the TA in class on VASP
Tues., Feb. 26
No class, Dr. Sinnott in
Thurs., Feb.
28
No class, Dr. Sinnott in
Tues., March
4
No class, Dr. Sinnott in
Thurs., March 6 , 2nd and 3rd
periods Group presentations
Tues., March
11
No class, Spring Break
Thurs., March
13
No class, Spring Break
Tues., March 18, 2nd and 3rd
periods DFT + KS theory + XC functionals
Thurs., March
20
No class, CMSN meeting in
Tues., March
25
No class, Spring MRS meeting
Thurs., March
27
No class, Spring MRS meeting
Tues., April 1, 2nd and 3rd
periods DFT +
KS theory + XC functionals, HW 3 due
Thurs., April 3, 2nd and 3rd
periods
Pseudopotentials + plane waves
Tues., April 8, 2nd and 3rd
periods
Pseudopotentials + plane waves
Thurs., April 10, 2nd and 3rd
periods Quantum MD and excited
states
Tues., April 15, 2nd and 3rd
periods Tight-binding +
other semi-empirical methods, HW 4 due
Thurs., April 17, 2nd and 3rd
periods Final individual
presentations
Tues., April 22, 2nd and 3rd
periods Final
individual presentations