Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies and Physical Considerations: Toward Quantum Dynamic Accuracy.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01074
Abstract: A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the global diabatic potential energy matrices (PEMs) of the coupled states of molecules is proposed. Specifically, the diabatization scheme is based merely on the adiabatic energy… read more here.
Keywords: quantum dynamic; potential energy; energy; energy matrices ... See more keywords
Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00291
Abstract: A new and more accurate diabatic potential energy matrix (DPEM) is developed for the two lowest-lying electronic states of HO2, covering both the strong interaction region and reaction asymptotes. The ab initio calculations were performed… read more here.
Keywords: two lowest; potential energy; energy; lowest lying ... See more keywords
Nonadiabatic dynamics studies of the H(2S) + RbH(X1Σ+) reaction: based on new diabatic potential energy surfaces
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra03028d
Abstract: The global diabatic potential energy surfaces (PESs) that correspond to the ground (12A′) and first excited states (22A′) of the RbH2 system PES are constructed based on 17 786 ab initio points. The neural network method… read more here.
Keywords: energy surfaces; reaction; new diabatic; potential energy ... See more keywords