基于连续归一化流的无轨道密度泛函理论
Orbital-Free Density Functional Theory with Continuous Normalizing Flows
AI总结：
本研究提出利用归一化流拟设对电子密度进行参数化，通过最小化总能量泛函进行优化，成功复现了氢化锂、氢分子和水分子等多种化学体系的电子密度。
摘要：
无轨道密度泛函理论（OF-DFT）提供了一种仅依赖电子密度来计算分子电子能量的替代方法。在OF-DFT中，通过变分优化基态密度以最小化总能量泛函，同时满足归一化约束。本研究提出一种新方法，利用归一化流（normalizing flow）拟设对电子密度进行参数化，并通过最小化总能量泛函进行优化。该模型成功复现了多种化学体系的电子密度，包括一维双原子分子（具体为不同原子间距的氢化锂），以及在笛卡尔空间中对氢分子和水分子的全面模拟。
英文摘要：
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to minimize the total energy functional while satisfying the normalization constraint. In this work, we introduce a novel approach by parameterizing the electronic density with a normalizing flow ansatz, which is also optimized by minimizing the total energy functional. Our model successfully replicates the electronic density for a diverse range of chemical systems, including a one-dimensional diatomic molecule, specifically Lithium hydride with varying interatomic distances, as well as comprehensive simulations of hydrogen and water molecules, all conducted in Cartesian space.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
