Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage

ORAL

Abstract

We present QuantumMASALA, a compact package that implements different electronic-structure methods in Python. Within just 9000 lines of pure Python code, we have implemented Density Functional Theory (DFT), Time-dependent Density Functional Theory (TDDFT) and the GW Method. The program can run across multiple process cores and in Graphical Processing Units with the help of easily-accessible Python libraries. The package does not compromise on the speed and can easily be used for small to medium scale calculations. With QuantumESPRESSO and BerkeleyGW I/O interfaces implemented, it is also a perfect tool for learning ab intio 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.

Publication: Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage, Shri Hari Soundararaj, Agrim Sharma and Manish Jain, arXiv:2308.07277

Presenters

  • Manish Jain

    Indian Institute of Science Bangalore

Authors

  • Manish Jain

    Indian Institute of Science Bangalore

  • Shri Hari Soundararaj

    Indian Institute of Science, Bangalore

  • Agrim Sharma

    Indian Institute of Science, Bangalore