论文标题
用PYSCF在平均场水平及以后的分子和材料的PYSCF中进行微分量子化学
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond
论文作者
论文摘要
我们向PYSCF软件包介绍了一个扩展名，这使其自动可区分。讨论了实施策略，并提出了示例应用程序，以证明量子化学方法开发的自动分化框架。这些包括轨道优化，性能，激发态能和衍生物耦合，在平均场水平及以后的分子和固体中。我们还讨论了一些当前的限制和未来工作的方向。
We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.
