Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage

TL;DR

Quantum MASALA is a Python-based, modular package implementing DFT, TD-DFT, and GW methods for electronic structure calculations, optimized for multi-core and GPU computing, serving as a learning and development tool.

Contribution

It introduces a compact, Python-based electronic structure package with integrated DFT, TD-DFT, and GW methods, emphasizing simplicity and extensibility.

Findings

Implemented in 8100 lines of Python code

Supports multi-processor and GPU execution

Compatible with Quantum ESPRESSO and BerkeleyGW inputs

Abstract

We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT), Time-dependent Density Functional Theory (TD-DFT) and the GW Method. The program can run across multiple processors and in Graphical Processing Units (GPU) with the help of easily accessible Python libraries. With Quantum ESPRESSO and BerkeleyGW input interfaces implemented, it can also be used as a substitute for small and medium scale calculations, making it a perfect learning tool for ab initio methods. The package is aimed to provide a framework with its modular and simple code design to rapidly build and test new methods for first-principles calculation.