Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies and Physical Considerations: Toward Quantum Dynamic Accuracy.
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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