Analytical derivation of EPC matrix in nonorthogonal atomic orbital basis combined with E(3)-equivariant neural network prediction of Hamiltonian matrix and its gradients; comparison against DFT-calculated EPC values and nonadiabatic coupling vector relations.HamGNN (HamNet)
Settings
taskHamiltonian and Hamiltonian-gradient prediction for EPC calculation
Analytical derivation of EPC matrix in nonorthogonal atomic orbital basis combined with E(3)-equivariant neural network prediction of Hamiltonian matrix and its gradients; comparison against DFT-calculated EPC values and nonadiabatic coupling vector relations.HamGNN (HamNet)
Settings
taskHamiltonian and Hamiltonian-gradient prediction for EPC calculation
Analytical derivation of EPC matrix in nonorthogonal atomic orbital basis combined with E(3)-equivariant neural network prediction of Hamiltonian matrix and its gradients; comparison against DFT-calculated EPC values and nonadiabatic coupling vector relations.HamGNN (HamNet)
Settings
taskHamiltonian and Hamiltonian-gradient prediction for EPC calculation
Analytical derivation of EPC matrix in nonorthogonal atomic orbital basis combined with E(3)-equivariant neural network prediction of Hamiltonian matrix and its gradients; comparison against DFT-calculated EPC values and nonadiabatic coupling vector relations.HamGNN (HamNet)
Settings
taskHamiltonian and Hamiltonian-gradient prediction for EPC calculation