Korea workshop: Chemistry & Materials modeling (Daejeon, 9 February)

Bring your laptop to Daejeon to learn hands on how to tackle your chemistry & materials science problems with computational chemistry! After the workshop you will can explore the ADF Modeling Suite further for one month.

In the one day workshop you will learn how to set up, run and analyze calculations on molecules, surfaces and bulk structures. We will cover the molecular DFT code ADF, periodic DFT codes BAND and Quantum ESPRESSO, the fast and approximate DFTB module and reactive MD code ReaxFF. Depending on interest we will study properties such as NEXAFS, UV/VIS, band structures, dielectric function, charge transport, diffusion constants.

Venue

The workshop is hosted by Dr. Byung-Hyun Kim from KIER, and will be held in meeting Room 1 on the first floor, Korea Institute of Energy Research (한국에너지기술연구원 에코빌딩 1층 중회의실-1)

Tentative workshop program

09.30-10.30: Introduction to the ADF Modeling Suite, checking installation on laptops
10.30-11.00: Quick demo: UV/VIS and IR with ADF & DFTB; band structures and pDOS with QE.
11.00-12.00: To work! Get started with basic calculations
12.00-13.00: Lunch
13.00-13.30: Intro & quick demo ReaxFF
13.30 15.00: To work! Advanced exercises
15.00-15.15: Tea break
15.15-17.00: To work with exercises & further discussions

 

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Key concepts