Keynote: Precision in ab initio calculations
- Jiri Klimes (Faculty of Mathematics and Physics, Charles University)
Computer simulations of materials have been immensely useful for understanding processes at the atomic and molecular levels. The ability to 'see' atoms moving during reaction or dynamics is exciting and useful to understand experimental observations. However, one should not forget that a range of approximations is needed to be able to perform such a simulation. For quantum simulation of...