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PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present paper explains the design and philosophy behind PYSCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PYSCF as a development environment. We then summarize the capabilities of PYSCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PYSCF across the domains of quantum chemistry, materials science, machine learning and quantum information science.

On the basis of the density functional theory coupled with the Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the electron mobility of few-layer InSe. Few-layer InSe has a tunable band gap on thickness. At the same time, it possesses a high carrier mobility on the order of 103 cm2 V−1 s−1. As we demonstrated, few-layer InSe has potential applications for next-generation electronic materials owing to its considerable band gap and high carrier mobility.

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