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，复旦大学数学科学学院博士生，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。

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