REST: Embracing the rust programming language for modern electronic structure theory
Zhiyun Li, Tianyi Gao, Shirong Wang, Sheng Bi, Rulin Feng, Zhenyu Zhu, Yilin Zhao, Wenjie Yan, Lingyue Yu, Qirui Gao, Zihan Lin, Jianming Wu, Igor Ying Zhang, Xin Xu
Abstract
REST (Rust-based electronic structure toolkit) is a modern open-source electronic structure code entirely written in Rust, combining high performance, memory safety, and expressive concurrency. As a community-driven project, its source code is freely available at https://gitee.com/restgroup, fostering open collaboration and transparent development. It supports a wide range of density functional methods—from local density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, and hybrids to doubly hybrids, as well as machine learning-augmented functionals—enabling high-accuracy simulations with low computational overhead. Its “diskfree” RI-based (RI: resolution-of-the-identity) implementation and efficient shared-memory parallelism (via Rayon) ensure rapid calculations even for challenging systems. REST also offers unique user support through large language model-assisted input generation and developer-friendly tensor libraries for rapid algorithm prototyping.