2 papers
physics.chem-ph2025
NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
Ge Song, Weitao Yang
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing atten…
physics.chem-ph2024
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
Jiachen Li, Weitao Yang
We develop a functional derivative approach to calculate the chemical potentials of the second-order perturbation theory (MP2). In the functional derivative approach, the correlati…