Tutorial on FHI-aims code:

Tutorial I: Basics of Electronic-Structure Theory Manuscript for Exercise Problems

Prepared by Oliver T. Hofmann and Lydia Nemec

Fritz-Haber-Institut der Max-Planck-Gesellschaft

Los Angeles, July 22, 2014


A quick summary of the exercises

A guideline through the tutorial

This tutorial aims to give a basic introduction to electronic structure calculations for very simple systems. As every DFT code has its own philosophy, this tutorial should also familiarize you with fundamental aspects of using FHI-aims. The goal of the first section is to explain the basic inputs of FHI-aims and to demonstrate that DFT calculations can have predictive power for many observable quantities. The second part introduces geometric optimization of a molecule and how to assess the reliability of the result. The third part is dedicated to efficiently obtaining and visualizing electronic structure derived data. Some exercises are marked with a red exclamation mark (!). These exercises demonstrate pitfalls or limitations of the approach.

The practice session consists of three parts:
Part I: Basic electronic structure with FHI-aims Problem
I: The hydrogen atom Problem
II: Hydrofluoric acid (HF): bond length and dipole moment Problem
III: Molecular oxygen - a critical look !

Part II: Local structure optimization Problem
IV: Planar hydronium cation H3O+ Problem
V: A vibrational analysis of planar H3O+ Problem
VI: Getting H3O+ right Problem
VII: Pyramidal H3O+ Problem
VIII: Infra-red spectrum

Part III: Electron density mixing and visualising electron densities and eigenstates Problem
IX: Efficiently converging the SCF Problem
X: Visualizing density differences of para-benzoquinone

Reference: http://helper.ipam.ucla.edu/publications/gss2014/gss2014_12167.pdf