Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage
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 Meth...
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Zusammenfassung: | 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. |
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DOI: | 10.48550/arxiv.2308.07277 |