4 papers
Smart Machine Learning for Solving the Full Electron-Nuclear Schrödinger Equation with a Quantum-Chemically Inspired Wavefunction Ansatz
Yaolong Zhang, Bin Jiang, Hua Guo
Directly solving the full electron-nuclear Schrödinger equation remains one of the grand challenges in quantum mechanics. Here, we propose a quantum-chemically motivated orbital-ba…
Extending ring polymer molecular dynamics rate theory to reactions with non-separable reactants
Chen Li, Liang Zhang, Bin Jiang +1
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effect…
First Principles Reactive Flux Theory for Surface Reactions: Multiple Channels and Recrossing Dynamics
Chen Li, Xiongzhi Zeng, Yongle Li +3
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of…
SchrödingerNet: A Universal Neural Network Solver for The Schrödinger Equation
Yaolong Zhang, Bin Jiang, Hua Guo
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave…