Q-POP-Modules Documentation

The core modules of Q-POP (Quantum Phase-field Open-source Package) aim to deliver flexible, scalable, and extendable phase-field solvers that will enable researchers to study quantum materials and phase transitions with ease. The software will be made open-source in three stages, with new physics capabilities added with release. The module for insulator-metal transitions (Q-POP-IMT) was the first to be released in April 2024. The superconductor and the dynamical phase-field modules will follow soon.

Acknowledgement

This development of the software was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020145.

Table of Contents

• Environment Setup
  • Installing FEniCS
    • GNU 9
    • OpenMPI-3
    • Boost 1.71
    • PETSc
    • Dolfin
  • Installing Sphinx
• Build and Run
  • Build
  • Run
• Formulation
  • Phase-field Model of Insulator-Metal Transitions
  • Evolution Equations
  • List of physical parameters
• Examples
  • Example Input file
• Visualization
  • Visualization of solutions
• Python Program for IMT
  • Environment setup
  • Run the code
  • Brief explanation of the code
    • File VO2_GSBlockATP.py
    • File VO2_Nit_EfficAdap.py
  • Results Visualization