论文标题
Pycdft：用于约束密度功能理论的Python包装
PyCDFT: A Python package for constrained density functional theory
论文作者
论文摘要
我们提出了使用约束密度功能理论（CDFT）来计算绝世状态的Python软件包。 PYCDFT提供了面向对象的，可自定义的CDFT实现，并允许单点自洽场计算和几何优化。 PYCDFT旨在与现有的密度功能理论（DFT）代码接口，以执行CDFT计算，其中将约束势添加到Kohn-Sham Hamiltonian中。在这里，我们通过使用大量平行的第一原理分子动力学代码（Qbox）进行计算来证明使用PYCDFT，我们通过计算一组有机分子的绝形态之间的电子耦合来基准其准确性。我们表明，PYCDFT产生的结果与现有实现一致，并且是用于执行CDFT计算的强大而灵活的软件包。该程序可在https://github.com/hema-ted/pycdft/上找到。
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/.
