4 papers
Nonadiabatic Molecular Dynamics on Real-time Excited-State Surfaces via Machine Learning Hamiltonians
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +6
Simulating the coupled, nonequilibrium dynamics of electrons and nuclei is a central challenge in chemistry, physics, and materials science, governing phenomena from photocatalysis…
The Convergence and Error Analysis of Coordinate Descent Methods with Compression for Full Configuration Interaction
Yingzhou Li, Qiang Wu
We study the effect of compression in Coordinate Descent Full Configuration Interaction (CDFCI) within an unconstrained optimization formulation of the full configuration interacti…
A quantum algorithm for linear autonomous differential equations via Padé approximation
Dekuan Dong, Yingzhou Li, Jungong Xue
We propose a novel quantum algorithm for solving linear autonomous ordinary differential equations (ODEs) using the Padé approximation. For linear autonomous ODEs, the discretized…
Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction
Yuejia Zhang, Weiguo Gao, Yingzhou Li
We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuratio…