High-Performance Computing for Material Sciences: Density-Functional Theory with CASTEP
Two-day Intensive Course by Dr. Matt Probert (U York)
Day #1:
Date: 08.07.2015
Location: CH53306 (Seminar Room Physik. Chemie, cf. map below)
11:00-12:00 : Introduction to CASTEP & Density Functional Theory (DFT)
13:00-14:00 : Solving the DFT equations: exact vs iterative diagonalization
14:00-15:00 : Parallelization in CASTEP
Material:
Day #2:
Date: 09.07.2015
Location: CH53301
10:00-11:00 : Parallel matrix multiplication and diagonalization
11:00-12:00 : Parallel Fast Fourier Transform
13:00-14:00 : Function minimization and Quasi-Newton methods
The lecture series will introduce the CASTEP density-functional theory (DFT) computer package for large-scale quantum mechanical calculations for materials properties and functions. With currently 850 university and industry groups as registered users, CASTEP is one of the largest and most wide-spread packages of its kind. The lecture series will illustrate the use of DFT and CASTEP in modern materials research. A particular focus will be on numerical aspects of such kind of calculations, as well as in the implementation and porting to high-performance computing architectures. Thus centered at the interface between computational materials sciences and computing sciences, the lectures series is specifically geared to a diverse audience, avoiding quantum (chemical) jargon and focusing equally on the scientific, numerical and programming aspects.
Dr. Probert is currently an August-Wilhelm Scheer guest professor at TUM and one of the core developers of the CASTEP package.
