电子结构与物性计算前沿与展望

Frontiers and perspectives of electronic structure and physical property calculations

凝聚态体系指的是由大量粒子组成并且粒子间有很强相互作用的系统.常见的凝聚态物质包括固体和液体,其物理性质的理解对于解释实验现象和设计新凝聚态材料具有重要意义.从电子结构计算出发,人们可以理解和预测凝聚态物质的原子结构、电学性质、热学性质、磁学性质、光学性质等重要特性.本文将介绍电子结构与物性计算研究方向在超导电性、拓扑物态、铁电性、强关联磁性体系、输运性质、光学性质等方面的研究进展,并展望电子结构与物性计算的两个新兴方向:强场与物质相互作用的计算和模拟、人工智能方法的应用.

Condensed matter systems refer to systems composed of a large number of particles that interact strongly with each other.Common examples of condensed matter include solids and liquids,and understanding their physical properties is crucial for explaining experimental phenomena and designing new condensed matter materials.Starting from electronic structure calculations,researchers can understand and predict important characteristics of condensed matter,such as atomic structure,electronic properties,thermal properties,magnetic properties,and optical properties.This article will introduce the research progress in the direction of electronic structure and property calculations in areas such as superconductivity,topological states,ferroelectricity,strongly correlated magnetic systems,transport properties,and optical properties.It will also provide an outlook on two emerging directions in electronic structure and property calculations:computational simulations of strong field-matter interactions,and the application of artificial intelligence methods.