QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a graphical user interface designed for ab-initio simulation software Quantum ESPRESSO, aiming at making ab-initio simulations easily accessible and intuitively controllable in various operating systems. It integrates input file generation, calculation job control, result analysis and data managment into a user interface. In the future we might integrate other engines besides Quantum ESPRESSO. For more information, feel free check out my introduction video.

Download releases

The project is actively evolving, and we have offered the first three early access releases with detailed feature lists. We appreciate any bug report or suggestion for feature implementation for the next step. A guide of download and quick start can be found in the official website.

Requirements

• Java Runtime Environment (JRE) 1.8: https://java.com/en/download/
• Windows/Linux/Mac OS

Highlighted features

Please refer to the release page for a detailed feature list. We would like to highlight the following features below:

• Calculations implemented:
  • Self-consistency (SCF)
    • Magnetism and spin orbital coupling (SOC)
    • DFT+U
    • Hybrid functionals
    • Van der Waals corrections
  • Structural optimization/relaxation (OPT)
  • Density of states (DOS)
  • Band structure (including spin polarized and SOC)
  • Molecular dynamics (Born–Oppenheimer MD)
  • Time-dependent density-functional theory (TDDFT)
  • Phonon (gamma point, DOS, dispersion, raman, dielectric constant)
  • NEB (Nudged Elastic Band) for transition energy barrier calculation
  • Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC)
    • Projected DOS calculation
    • Projected band structure (fat bands)
• Parallel/multicore computing supported (both openmp and mpirun) and job control
• Visualizations:
  • 3D viewer
  • Visualizations of the output of all calculations

Main user interface

License

Copyright (c) 2020 Haonan Huang.

QuantumVITAS (Quantum Visualization Interactive Toolkit for Ab-initio Simulations) is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or any later version.

QuantumVITAS is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with QuantumVITAS. If not, see https://www.gnu.org/licenses/gpl-3.0.txt.