报告题目：Density Functional Calculations as a Tool for Materials Science

报告人：David J. Singh

主持人（邀请人）：樊晓峰

报告时间： 2025年5月20日（周二）下午14:00-15:30；

       2025年5月22日（周四）下午14:00-15:30；

       2025年5月23日（周五）下午14:00-15:30

报告地点：williamhill中国官网前卫南区唐敖庆楼D区429报告厅

主办单位：汽车材料教育部重点实验室，英国威廉希尔公司官网

摘要：

New materials enable new technologies. Thus, there is the ongoing need to discover materials with novel and improved function. Here, I discuss different strategies for applying Density Functional Theory (DFT) calculations to accelerate the discovery of materials. A particular advantage of first principles approaches, such as those based on density functional theory, is the microscopic, atomic level view and the ability to test concepts using notional materials and constraints. This leads to understanding that can be used to find new mechanisms for producing desired functional behavior, as well as opportunities for cross-fertilization in the sense of using concepts from one class of functional materials to advance a different class. This cross-fertilization enabled by first principles methods is particularly powerful. An emphasis is on the use of theory combined with various phenomenological trends and physical models including crystal chemical concepts. The strategies discussed are illustrated by examples for different classes of functional materials.

报告人简介：

David J. Singh教授是美国密苏里大学讲席教授，美国物理学会会士、英国皇家化学学会会士。辛格教授1985年于加拿大渥太华大学获得物理学博士学位，曾任职美国海军研究国家实验室功能材料理论组组长和橡树岭国家实验室科研理事。曾获奖有Gordon Battelle奖、E.O. Hulburt奖、 Sigma Xi 奖等。辛格教授的研究领域主要为凝聚态物理和计算材料物理，先后在国际著名学术刊物上发表论文650余篇，论文被引用40000多次，研究工作主要集中在，发展和利用第一性原理方法理解材料性质；探索各种功能材料，包括铁电、热电、超导、磁性和光电材料等。