期刊
SCIENCE
卷 374, 期 6573, 页码 1385-+出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.abj6511
关键词
-
Density functional theory has long been plagued by systematic errors in approximations, but a new neural network-based functional, DM21, shows promise in accurately describing complex systems and outperforming traditional functionals in benchmarks. By relying on data and constraints, DM21 represents a viable pathway toward the exact universal functional.
Density functional theory describes matter at the quantum level, but all popular approximations suffer from systematic errors that arise from the violation of mathematical properties of the exact functional. We overcame this fundamental limitation by training a neural network on molecular data and on fictitious systems with fractional charge and spin. The resulting functional, DM21 (DeepMind 21), correctly describes typical examples of artificial charge delocalization and strong correlation and performs better than traditional functionals on thorough benchmarks for main-group atoms and molecules. DM21 accurately models complex systems such as hydrogen chains, charged DNA base pairs, and diradical transition states. More crucially for the field, because our methodology relies on data and constraints, which are continually improving, it represents a viable pathway toward the exact universal functional.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据