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Nuclear-Electronic Orbitals with FHI-aims

Welcome to this introductory tutorial on how to run NEO (Nuclear-Electronic Orbital) calculations with FHI-aims.

In this tutorial, you will learn how to perform NEO calculations using the FHI-aims code for Nuclear-Electronic Orbital simulations.

All files related to the tutorial, including solutions, can be found at https://gitlab.com/FHI-aims-club/tutorials/NEO.

A current copy of the FHI-aims manual can be found at https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/jobs/artifacts/master/raw/doc/manual/FHI-aims.pdf?job=build.manual.

This tutorial was updated to reflect the state of FHI-aims version 240507. This tutorial was prepared by Jianhang Xu.

Objectives

This tutorial introduces how to perform NEO calculations. The following points will be addressed:

  • How to run ground state NEO-DFT calculations for isolated and periodic systems with FHI-aims
  • How to study quantum dynamics using the RT-NEO-TDDFT approach.

Prerequisites

Participants of this tutorial should have:

  • A sufficiently good understanding of the Unix command line
  • An installed FHI-aims executable
  • Access to a sufficiently powerful computer (a laptop with at least two physical cores should be sufficient for this tutorial)
  • An understanding of the basics of running FHI-aims

Outline

  1. NEO-DFT calculations

    1. NEO-DFT for Molecule: Ground state of an isolated molecule (FHF-)
    2. NEO-DFT with Periodic Boundary Conditions: Ground state with PBC (Trans Polyacetylene [C2H2]n)
    3. NEO-DFT for Geometry Optimization: Structural optimization (H2O)

  2. RT-NEO-TDDFT calculations

    1. RT-NEO-TDDFT: Excited-state proton transfer in o-hydroxybenzaldehyde