Bloch-state optimal basis sets: An efficient approach for electronic structure interpolation

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-04-19 DOI:10.1016/j.cpc.2025.109635

Sasawat Jamnuch , John Vinson

引用次数: 0

Abstract

We present an efficient implementation of the k-space interpolation for electronic structure based on the optimal basis method originally proposed by Shirley [Phys. Rev. B 54, 16,464 (1996)] The method allows interpolation onto any k-point from a minimal set of input density functional theory (DFT) wavefunctions. Numerically interpolated eigenvalues have an accuracy within 0.01 eV with very small computational cost. The interpolated wavefunctions were used in the Bethe-Salpeter equation to simulate x-ray absorption spectra of different systems, ranging from small bulk crystals to large intermetallic supercells. The method is extensively tested in terms of verification and accuracy for best practices. The approach is shown to be robust and will greatly help accelerate high-throughput DFT studies.

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Bloch-state最优基集：一种有效的电子结构插值方法

基于Shirley [Phys]提出的最优基方法，提出了一种有效实现电子结构k空间插值的方法。该方法允许从最小输入密度泛函理论（DFT）波函数集插值到任意k点。数值插值的特征值精度在0.01 eV以内，计算成本非常小。利用插值波函数在Bethe-Salpeter方程中模拟了不同体系的x射线吸收光谱，范围从小的块状晶体到大的金属间超级电池。该方法在最佳实践的验证和准确性方面进行了广泛的测试。该方法被证明是鲁棒的，将大大有助于加快高通量DFT研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.