4 papers
NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo
Qiao Gao, Yang Huang, Enze Hou +3
Neural-network variational Monte Carlo provides an accurate route to solving the electronic Schrödinger equation, but many neural wavefunctions are optimized for a single nuclear g…
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
Revealing the dynamic responses of Pb under shock loading based on DFT-accuracy machine learning potential
Enze Hou, Xiaoyang Wang, Han Wang
Lead (Pb) is a typical low-melting-point ductile metal and serves as an important model material in the study of dynamic responses. Under shock-wave loading, its dynamic mechanical…
A Global Spacetime Optimization Approach to the Real-Space Time-Dependent Schrödinger Equation
Enze Hou, Yuzhi Liu, Linxuan Zhang +3
The time-dependent Schrödinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum c…