如何通过可复现且通用的工作流验证密度泛函理论实现的精度
材料科学
2024-01-10 v1 计算物理
摘要
过去几十年中,许多采用周期性边界条件的密度泛函理论方法和代码被开发出来,现广泛用于凝聚态物理与材料科学研究。然而直到2016年,其精度(即不同代码计算的性质彼此一致的程度)才在元素晶体上被系统评估:这是评估此类计算可靠性的关键第一步。我们在此讨论面向进一步测试密度泛函理论计算方法与代码精度及可迁移性的验证研究的一般性建议。我们以大幅扩展的协议阐释此类建议,该协议覆盖Z=1至96的整个周期表,并为每种元素表征10种原型立方化合物:4种单质与6种氧化物,涵盖广泛的配位数与氧化态。主要成果是一个由两种全电子代码交叉校验的960个状态方程的参考数据集,随后用于验证并改进九种基于赝势的方法。部署AiiDA通用工作流便利了此项工作,其执行自动输入参数选择,提供跨代码一致的输入/输出接口,并确保完全可复现性。最后,我们讨论了当前总能量结果可复用于不同目标(如获得形成能)的程度。
引用
@article{arxiv.2305.17274,
title = {How to verify the precision of density-functional-theory implementations via reproducible and universal workflows},
author = {Emanuele Bosoni and Louis Beal and Marnik Bercx and Peter Blaha and Stefan Blügel and Jens Bröder and Martin Callsen and Stefaan Cottenier and Augustin Degomme and Vladimir Dikan and Kristjan Eimre and Espen Flage-Larsen and Marco Fornari and Alberto Garcia and Luigi Genovese and Matteo Giantomassi and Sebastiaan P. Huber and Henning Janssen and Georg Kastlunger and Matthias Krack and Georg Kresse and Thomas D. Kühne and Kurt Lejaeghere and Georg K. H. Madsen and Martijn Marsman and Nicola Marzari and Gregor Michalicek and Hossein Mirhosseini and Tiziano M. A. Müller and Guido Petretto and Chris J. Pickard and Samuel Poncé and Gian-Marco Rignanese and Oleg Rubel and Thomas Ruh and Michael Sluydts and Danny E. P. Vanpoucke and Sudarshan Vijay and Michael Wolloch and Daniel Wortmann and Aliaksandr V. Yakutovich and Jusong Yu and Austin Zadoks and Bonan Zhu and Giovanni Pizzi},
journal= {arXiv preprint arXiv:2305.17274},
year = {2024}
}
备注
Main text: 23 pages, 4 figures. Supplementary: 68 pages. Nature Review Physics 2023