除了键能和带隙之外，还描述弱相互作用的Meta-GGA

IF 3.7 2区物理与天体物理 Q1 Physics and Astronomy

Physical Review B Pub Date : 2025-04-18 DOI:10.1103/physrevb.111.155133

Timo Lebeda, Stephan Kümmel

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引用次数: 0

摘要

我们表明，最近提出的lebeda - aschebrock - k mmel （LAK）元广义梯度近似，其精度以前是针对原子化能、键长和带隙建立的，也可以捕获接近平衡的弱相互作用，而不需要色散校正。我们将讨论如何实现这一点。此外，我们表明，在半局部成本纯泛函中，LAK是用于一般热化学和动力学的大型GMTKN55数据库的精度最高的泛函。其次，阐述了增强因子工程的设计策略。其关键思想是用构造原则补充精确的约束。最后，我们讨论了使用LAK可能比现有功能提供优势的研究领域。2025年由美国物理学会出版

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Meta-GGA that describes weak interactions in addition to bond energies and band gaps

We show that the recently proposed Lebeda-Aschebrock-Kümmel (LAK) meta-generalized gradient approximation, the accuracy of which was previously established for atomization energies, bond lengths, and band gaps, also captures weak interactions near equilibrium without a dispersion correction. We discuss how this is achieved. Furthermore, we show that among the semilocal cost pure functionals, LAK is the one that reaches the highest accuracy for the large GMTKN55 database for general thermochemistry and kinetics. Next, we explain the design strategy of enhancement factor engineering. Its key idea is to complement exact constraints with construction principles. Finally, we discuss areas of research in which the use of LAK may offer advantages over existing functionals.

Published by the American Physical Society

2025

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来源期刊

Physical Review B 物理-物理：凝聚态物理

CiteScore

6.70

自引率

32.40%

发文量

审稿时长

3.0 months

期刊介绍： Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide. PRB covers the full range of condensed matter, materials physics, and related subfields, including: -Structure and phase transitions -Ferroelectrics and multiferroics -Disordered systems and alloys -Magnetism -Superconductivity -Electronic structure, photonics, and metamaterials -Semiconductors and mesoscopic systems -Surfaces, nanoscience, and two-dimensional materials -Topological states of matter