Welcome to the FHIaims Tutorials Overview Page!
Please use this site to navigate through the available FHIaims tutorials.
Fundamentals of FHIaims
This first section is all about fundamental aspects of running FHIaims simulations for atoms, molecules, solids, and surfaces.

Learn about running FHIaims for molecules (spinunpolarized/polarized) and solids. The syntax of the input files and the structure of the output files is explained. Find out how to request a structure optimization and to request the calculation of band structure and DOS for solids.

Charge and Spin Initialization: Complex Materials Simulations
A tutorial that introduces FHIaims for complex materials with nontrivial atomic and electronic structure. Key concepts include efficient initialization of ionic and spinpolarized solids and how to construct and simulate clusters, here demonstrated for the transition metal oxide Fe\(_2\)O\(_3\).

Slab calculations and surface simulations with FHIaims
The basic techniques for surface simulations with FHIaims are introduced. Learn how to construct, run a slab simulation, and extract and understand the relevant numbers from the output file.

Scaling in FHI aims (Scaling of algorithms used in FHIaims, strategies for big systems)
Learn about running FHIaims on a supercomputer and the most important aspects that you should consider when running largescale systems with many CPUs.

A short tutorial about symmetryuse in solids.

Free atoms  Calculating atomization energies
This section contains notes about how to control the selfconsistent solution of free atoms, especially for openshell atoms, where most density functionals may have more than one selfconsistent solution. Finding the lowestenergy solution out of multiple possible ones for the electronic structure of free atoms in DFT is important in order to calculate atomization energies.
Beyond DFT methods in FHIaims

RPA, GW, and BSE for Molecules and Solids
This tutorial focuses on manybody perturbation theory methods "beyond DFT" in FHIaims. In particular, three main approaches are discussed:
 The GW approximation for quasiparticle properties (i.e., charged excitations such as "electrons" and "holes" in semiconductors);
 The randomphase approximation (RPA) to electron correlation energies, for total energies;
 The BetheSalpeter equation (BSE) based on GW, for neutral (e.g., optical) excitation energies (in FHIaims, currently available for nonperiodic simulations of molecules).
Motion of atoms

Introduction to running molecular dynamics (MD) through the software package iPI. Following things are covered:
 How to use FHIaims together with iPI
 Microcanonical Ensemble and Importance of the step size
 Thermostats
 Vibrational analysis with iPI
 Thermodynamic integration
 Simulations at constant pressure

Phonons with FHIvibes and more
 How to use FHIaims through FHIvibes
 Calculate Phonon properties: Band structure, DOS, Free Energy, ...
 Lattice expansion (uasiharmonic approximation)
 Calculate BornEffective Charges and nonanalytical term correction for polar materials
 Band gap renormalization
Ab initio Thermodynamics

Introduction of ab initio Thermodynamics and REGC
This tutorial introduces the main concepts of ab initio atomistic thermodynamics and the replicaexchange grandcanonical (REGC) scheme using FHIaims.
Data Management

Managing research data  FHIaims and AiiDA
This tutorial gives an overview on how to use the aiidaase package to manage FHIaims  driven calculations with AiiDA. AiiDA is an opensource "Automated interactive infrastructure and Database for computational science". It enables the creation of Pythonbased workflows, which can automatically be submitted to local and remote machines. AiiDA also keeps track of the origin and destination of files and conveniently stores all information in a database.
Other tutorials will appear at this page over time. We also note that further tutorials related to earlier versions of FHIaims are available from past HandsOn workshop sites, e.g., the Handson DFT and Beyond workshop 2019.