MSE 598

Fall 2003

 

 

bulletInstructors
bulletDr Jim Adams (ASU) ERC 281

 

bulletTeaching Assistant
bulletRobab Shakiba
bullet Donghai Sun
bullet Newton Ooi
bullet Asit Rairkar

 

bullet Reference Materials
bullet Szabo and Ostlund's Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Dover 1996.
bullet M.C. Payne, et al. Iterative Minimization Techniques for ab initio Total-Energy Calculations: Molecular Dynamics and Conjugate Gradients, RMP 64, #4, (1992), 1045.
bullet Warren Pickett. Pseudopotential Methods in Condensed Matter Applications. Comp. Phys. Reps, 9, (1989), 115

 

bullet Course Topics
bulletOverview of Multi-scale Modeling of Materials
bulletEmpirical Potentials
bulletMolecular Dynamics
bulletBinary Collision Approximation
bulletQuantum Chemistry
bulletDensity Functional Theory
bulletAtomistic Monte Carlo
bulletLattice Monte Carlo
bulletFeature Scale Film Growth
bulletKinetic Rate Equation
bulletFinite Difference : applications to diffusion and heat flow

 

bulletLab Activities
bullet Molecular Dynamics
bulletHW#1
bulletHW#2
bulletAmsterdam Density Functional Code (ADF)
bulletIntroduction to ADF
bulletViewerLite visualization tool
bulletRunning ADF in National Center for Supercomputing Applications
bulletVienna Ab-inition Simulation Pakage (VASP)
bulletFACET

 

bullet Useful Links
bullet VASP manual
bullet Periodic Table
bullet Crystal Structures
bullet F90 Reference
bullet UNIX
bullet NCSA
bullet Computational Chemistry List