应用数学青年讨论班（午餐会）——Parallel Coordinate Descent Methods for Full Configuration Interaction
报告人：张悦嘉（复旦大学）
时间：2024-11-20 11:45-13:00
地点：智华楼四元厅225
摘要：
Solving the time-independent Schrödinger equation gives us full access to the chemical properties of molecules. Among all the ab-initio methods, full configuration interaction (FCI) provides the numerically exact solution under a predefined basis set. However, the FCI problem scales exponentially with respect to the number of bases and electrons and suffers from the curse of dimensionality. We develop a mutli-threaded parallel coordinate descent full configuration interaction algorithm, for the electronic structure ground-state calculation in the configuration interaction framework. The algorithm solves an unconstrained nonconvex optimization problem, via a modified block coordinate descent method with a deterministic compression strategy. CDFCI captures and updates appreciative determinants with different frequencies proportional to their importance. We demonstrate the efficiency of the algorithm on practical systems.
报告人简介：
张悦嘉，复旦大学tyc234cc 太阳成集团博士生，导师是高卫国教授，第二导师是李颖洲青年研究员，专业是计算数学，主要研究方向是计算化学里的数值代数问题及高性能实现。
报名问卷：
我们从11:45开始按照问卷情况提供午餐，请需要预定午餐的老师同学填写此报名问卷，11月19日15:00截止。
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