PyCDFT：约束密度泛函理论的Python软件包
PyCDFT: A Python package for constrained density functional theory
摘要：
我们提出了PyCDFT，一个Python软件包使用约束密度泛函理论（CDFT）计算非绝热态。PyCDFT提供了一个面向对象的，可定制的CDFT实现，并允许单点自洽场计算和几何优化。PyCDFT被设计为与现有的密度泛函理论（DFT）代码接口，以执行CDFT计算，其中将约束势添加到Kohn-Sham哈密顿量。在这里，我们演示了使用PyCDFT进行计算与大规模并行的第一性原理分子动力学代码，Qbox，我们基准的准确性通过计算一组有机分子的非绝热态之间的电子耦合。我们表明，PyCDFT产生的结果与现有的实现，是一个强大的和灵活的包进行CDFT计算。该程序可在https://github.com/hema-ted/pycdft/上获得。
英文摘要：
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn-Sham Hamiltonian. Here we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://github.com/hema-ted/pycdft/.
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