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Electronic Structure Experiment

Automated virtual experiment that uses the CP2K software package to run DFT simulations of materials.

Prerequisites

General Prerequisites

Python Prerequisites

  • jupyter
  • jupyterlab
  • numpy
  • pandas
  • pip
  • python>=3.10
  • ase
  • gemmi
  • pymatgen
  • cp2k-input-tools

Currently the Electronic Structure Experiment is only supported on Linux operating systems.

Installation

  1. Install CP2K, Chargemol, and Conda.
  2. Clone this repository.
  3. Create a Conda environment using the environment.yml file in the root directory of this repository. The environment can be created using the following command: conda env create -f environment.yml.
  4. Activate the Conda environment.

Usage

Currently the Electronic Structure Experiment package can be used to perform the following tasks:

  • Band gap calculation
  • HOMO and LUMO orbital plots
  • Partial charges calculation
  • Geometry optimization
  • Vibrational frequencies calculation and FTIR/Raman spectra simulation.

To a list of examples of how to use this repository, see the docs directory.