一种用于一维晶体绝缘体中计算全局最优 Wannier 函数的高精度方法
数学物理
2025-10-21 v4 数值分析
math.MP
数值分析
计算物理
摘要
固体物理和量子化学中的一个常规任务是计算称为 Wannier 函数的局域分子轨道。在本稿件中，我们提出了一种新的方法，用于在一维晶体材料中计算 Wannier 函数。我们的ethods首先通过数值积分执行 Bloch 函数的平行运输。然后引入一个简单可解析计算的校正，以获得最佳局域化的 Wannier 函数。 resulting scheme is rapidly convergent and is proven to yield real-valued Wannier functions that achieve global optimality. The analysis in this manuscript can also be viewed as a proof of the existence of exponentially localized Wannier functions in one dimension. We illustrate the performance of the scheme by a number of numerical experiments.
关键词
引用
@article{arxiv.2409.04369,
title = {A highly accurate procedure for computing globally optimal Wannier functions in one-dimensional crystalline insulators},
author = {Abinand Gopal and Hanwen Zhang},
journal= {arXiv preprint arXiv:2409.04369},
year = {2025}
}