TY - JOUR
AU1 - Soundararaj, Shri Hari
AU2 - Sharma, Agrim
AU3 - Jain, Manish
AB - 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.
TI - Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage
JF - Physics
DO - 10.48550/arxiv.2308.07277
DA - 2024-10-22
UR - https://www.deepdyve.com/lp/arxiv-cornell-university/quantum-masala-quantum-materials-ab-initio-electronic-structure-rSr9qQYhv2
VL - 2024
IS - 2308
DP - DeepDyve
ER -