Challenges and opportunities in electronic structure theory

作者：Chenyang Li, Ganglong Cui, Xiangjian Shen · 发表于：Scientia Sinica Chimica · 年份：2024 · DOI：10.1360/ssc-2024-0222 · 被引用次数：1 · 研究领域：Synthesis and Properties of Aromatic Compounds、Advanced Physical and Chemical Molecular Interactions、Rare-earth and actinide compounds

This article summarizes the academic discussions on the symposium entitled “Challenges and Opportunities in Electronic Structure Theory” supported by the National Science Foundation of China. We first introduce some recent advancements of electronic structure theory. In particular, we focus on the following fields: (1) methods for strongly correlated systems, (2) density and density-matrix functional theory, (3) low-scaling electronic structure methods, (4) methods for condensed matter systems, (5) quantum computational chemistry, (6) methods driven by artificial intelligence, (7) methods enriched by emerging computing power, and (8) high-performance algorithms and software. We point out a number of challenges and opportunities in developing new electronic structure methods, such as improving the accuracy and efficiency under current frameworks, leveraging new computing technologies to develop efficient algorithms and software, and deepening interdisciplinary research. Lastly, we suggest some key scientific problems for future developments in the next 5−10 years.