2 papers
physics.atom-ph2023
Calculate electronic excited states using neural networks with effective core potential
JinDe Liu, Chenglong Qin, Xi He +1
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schrödinger equation. The Quantum Monte Carl…
cond-mat.mtrl-sci2023
Enhancing crystal structure prediction by combining computational and experimental data via graph networks
Chenglong Qin, Jinde Liu, Shiyin Ma +3
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily r…