First-principles Hubbard parameters with automated and reproducible workflows

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional...我们提出了一款自动化且灵活的框架（aiida-hubbard），可基于第一性原理自洽地计算哈伯德（Hubbard）U与V参数。本框架借助密度泛函……