JOURNAL OF INTELLIGENT SYSTEMS WITH APPLICATIONS

Year: 2024, Volume: 7, Number: 2
Published : Jan 27, 2026

Interactive Graphical User Interface For Quantum Mechanics Simulations with Pyscf

Safa Sadaghiyanfam (1), Hiqmet Kamberaj (2), Yalcin Isle (3)

(1) Department of Biomedical Technologies, Izmir Katip Celebi University
(2) Department of Computer Engineering, International Balkan University
(3) Department of Biomedical Engineering, Izmir Katip Celebi University
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Abstract

This article presents a graphical user interface program developed in the Python programming language. This interface aims to make quantum mechanics simulations easier to perform using the PySCF package. paper presents a software written in Python programming language. The software offers many features to its users new opportunities on visualization, optimization, designing, and calculation for quantum mechanics and quantum gaming studies. Two explanatory examples are also implemented to show the efficiency of the interface. These examples are quantum gaming and virtual screening. Thanks to these two applications, which are frequently used in quantum mechanics simulation studies, it has been shown that the interface developed can be used effectively in both educational and research purposes.

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