Optimization Problems and Approaches in Computational Materials Science

主讲人 Speaker:Xin Liu(刘歆 CAS)
时间 Time:15:00-16:00, Nov. 17, 2023
地点 Venue:双清综合楼8楼B06 (B06 Floor 8 Shuangqing Building)


Accelerated by the ever-growing power of computers, computational materials science has underpinned materials modeling and simulation. Many ingredients in this field, from both electronic structure and atomistic levels, can be (re)formulated into optimization problems. Numerous optimization approaches have been constantly emerging, unleashing their exceptional efficiency, robustness, and scalability. In this talk, I will briefly go through these advances and expound on our attempts, including (i) the analysis and an orthonormalization-free parallelizable framework for the Kohn-Sham density functional theory, (ii) a global optimization framework for the strong-interaction limit of the density functional theory, and (iii) globally convergent methods for crystal structure relaxation. Discussions will also be made on future directions.



刘歆2004年本科毕业于北京大学数学科学学院;并于2009年在中国科学院数学与系统科学研究院获得博士学位。主要研究方向包括流形优化、分布式优化及其在材料计算、大数据分析和机器学习等领域的应用。刘歆于2016年获得中国运筹学会青年科技奖;2020年获得中国工业与应用数学学会应用数学青年科技奖。现担任MPC, JCM, JIMO, APJOR等国内外期刊编委;中国运筹学会常务理事;中国工业与应用数学会副秘书长。