论文标题
PYSCF程序软件包中的最新发展
Recent developments in the PySCF program package
论文作者
论文摘要
PYSCF是一个基于Python的通用电子结构平台，既支持分子和固体的第一原理模拟，又可以加快新方法论和复杂的计算工作流的发展。本文解释了PYSCF背后的设计和哲学，使其能够达到这些双胞胎目标。通过一些案例研究，我们展示了用户如何使用PYSCF作为开发环境轻松实施自己的方法。然后，我们总结了PYSCF用于分子和固态模拟的能力。最后，我们描述了在量子化学，材料科学，机器学习和量子信息科学领域中使用PYSCF的项目的不断增长的生态系统。
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.
