Q-POP-IMT: An open-source phase-field software for simulating insulator-metal transition processes in quantum materials

Insulator-metal transitions in quantum materials have important potential applications in areas such as field-effect transistors and neuromorphic computing. Here we present an initial release of the Q-POP-IMT module, an open-source phase-field software for simulating mesoscopic, nonequilibrium processes of insulator-metal transitions in quantum materials. Q-POP-IMT solves the phase-field equations of evolution that describe insulator-metal transitions at the mesoscale using the finite element method. It currently utilizes the powerful FEniCS library to define and solve finite element problems. Thanks to the finite element method, the code can address general boundary conditions such as a complex integral boundary condition corresponding to one of the most common setups in experiments and applications. We demonstrate the usage of the code through simulating the neuron-like voltage self-oscillation phenomenon in a prototypical correlated material, vanadium dioxide.

Program summary

Program Title: Quantum Phase-field Open-source Package - Insulator-Metal Transitions (Q-POP-IMT)

CPC Library link to program files: https://doi.org/10.17632/p3395559s6.1

Developer's repository link: https://github.com/DOE-COMMS/Q-POP-Modules

Licensing provisions: MIT

Programming language: Python

Nature of problem: Correlated quantum materials often exhibit insulator-metal transitions at high temperatures, which have fascinating applications in neuromorphic computing, field-effect transistors, etc. Understanding insulator-metal transitions and designing their applications require the knowledge of the mesoscopic, nonequilibrium, inhomogeneous processes of such electronic phase transitions.

Solution method: Q-POP-IMT code implements the phase-field equations of insulator-metal transitions in quantum materials, which describe the mesoscopic, nonequilibrium, inhomogeneous dynamics of such phase transitions. It uses the finite element method to solve the coupled nonlinear partial differential equations.