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cond-mat.mtrl-sci2025
Predictive quantum vibrational spectra through active learning 4G-NNPs
Md Omar Faruque, Dil K. Limbu, Nathan London +1
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern conden…
cond-mat.mtrl-sci2024★ 4 cited
DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
Nathan London, Dil K. Limbu, Md Omar Faruque +2
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simul…