09:00-10:20 | Lecture | Introduction to Density Functional Theory (DFT) and the LAPW method | Prof. K. Schwarz (TU Wien) |
10:20-10:40 | Coffee Break | ||
10:40-12:00 | Lecture | Introduction to WIEN2k package | Prof. P. Blaha (TU Wien) |
12:00-13:00 | Lunch | ||
13:00-13:30 | Lecture | Volume optimization, QTL (calculation of total and projected density of states), AIM (atoms in molecules) | Prof. P. Blaha (TU Wien) |
13:30-15:00 | Exercise | Exercise I: Getting started, struct file, init, scf, charge density, DOS, bands | WIEN2k tutors |
15:00-15:20 | Coffee Break | ||
15:20-17:00 | Exercise | Exercise I: (continuation) Exercise II: Volume optimization |
WIEN2k tutors |
09:00-09:40 | Lecture | Forces, structure optimization, supercells, surfaces, phonons | Prof. P.Blaha (TU Wien) |
09:40-10:20 | Lecture | Magnetism (FM, FSM, AFM) | Prof. K. Schwarz (TU Wien) |
10:20-10:40 | Coffee Break | ||
10:40-12:00 | Lecture | Advanced DFT, Hybrid-DFT, Jacob's ladder, performance of various GGAs, TB-mBJ potential, GW | Prof. P. Blaha (TU Wien) |
12:00-13:00 | Lunch | ||
13:00-14:45 | Exercise | Exercise III: Structure optimization Exercise IV: Magnetism |
WIEN2k tutors |
14:45-15:15 | Coffee Break | ||
15:15-17:00 | Exercise | Exercise IV: Magnetism (continuation) Exercise V: hybrid-DFT |
WIEN2k tutors |
09:00-10:00 | Lecture | Relativistic effects, non-collinear magnetism and core-level spectroscopy in WIEN2k: XPS, XAS, EELS, XES, AES, XMCD (XSPEC, TELNES) | Dr. R. Laskowski (A-star, Singapore) |
10:00-10:20 | Coffee Break | ||
10:20-10:50 | Research Lectures: WIEN2k and … | EELS - experiment and calculations | Prof. C. Hebert (EPFL, Switzerland) |
10:50-11:20 | XES, RIXS, XMCD - experiment and calculations | Dr. P. Glatzel (ESRF, France) | |
11:20-11:50 | XAS - experiment and calculations (including XMCD) | Dr. L. Pardini (Humboldt University of Berlin) | 11:50-12:20 | (Part 1) Optics - experiment and calculations. (Part 2) The Exciting code: implementations of time-dependent DFT and many-body perturbation theory |
Prof. C. Draxl (Humboldt University of Berlin) |
12:20-13:20 | Lunch | ||
13:20-15:10 | Exercise | Exercise VI: Core level spectroscopy (XSPEC, ELNES) | WIEN2k tutors |
15:10-15:30 | Coffee Break | ||
15:30-17:00 | Exercise | Exercise VI: (continuation) | WIEN2k tutors |
09:00-09:30 | Lecture | Optical properties (dielectric response, optical constants), Beyond the independent particle approximation (BSE) | Dr. R. Laskowski (A-star, Singapore) | 09:30-10:30 | Lecture | Installation of Wien2k, parallelization Large scale applications with WIEN2k | Prof. P.Blaha (TU Wien) |
10:30-10:50 | Coffee Break | ||
10:50-12:00 | Lecture | Correlated electrons, LDA+U, Dynamical Mean-Field Theory, Wannier functions | Mr. E. Assmann (TU Wien) |
12:00-13:00 | Lunch | ||
13:00-14:45 | Exercise | Exercise VII: Optics | WIEN2k tutors |
14:45-15:15 | Coffee Break | ||
15:15-17:00 | Exercise | Exercise VIII: Wannier functions and LDA+U | WIEN2k tutors |