A modal backflow NQS with selected-configuration evaluation and VSCF pretraining delivers spectroscopically accurate zero-point energies and vibrational transitions across anharmonic regimes for artificial and ab initio Hamiltonians.
Manthe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces, J
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Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations
A modal backflow NQS with selected-configuration evaluation and VSCF pretraining delivers spectroscopically accurate zero-point energies and vibrational transitions across anharmonic regimes for artificial and ab initio Hamiltonians.