报告题目：Fast Algorithms for FCI excited states

报告人：李颖洲研究员 复旦大学

报告时间：11月10日上午11:00-12:00

报告地点：数理楼245报告厅

摘要：An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in CDFCI to a multicolumn version, for low-lying excited states computation. The optimization problem is addressed via a tailored coordinate descent method. In each iteration, a determinant is selected based on an approximated gradient, and coefficients of all states associated with the selected determinant are updated. A deterministic compression is applied to limit memory usage. We test xCDFCI applied to H2O and N2 molecules under the cc-pVDZ basis set. For both systems, five low-lying excited states in the same symmetry sector are calculated together with the ground state. xCDFCI also produces accurate binding curves of carbon dimer in the cc-pVDZ basis with 10−2 mHa accuracy, where the ground state and four excited states in the same symmetry sector are benchmarked.

李颖洲，复旦大学数学科学学院青年研究员，入选国家级青年人才计划。2012年于复旦大学取得学士学位，2017年于美国斯坦福大学取得计算数学博士学位，之后2017年至2020年在美国杜克大学数学系担任科研助理教授。其科研领域包括:快速算法设计、高性能计算与并行计算、量子计算、机器学习等。多篇论文发表在ACHA，SISC，SIMAX，JCP等计算数学权威期刊和JCTC，Nano Lett.等应用领域权威期刊上。