9 papers
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…
Real-time dynamics with bead-Fourier path integrals. II. Bead-Fourier RPMD
Nathan London, Mohammad R. Momeni
Feynman path integrals (PIs) have found many uses in approximate quantum dynamics methods that are able to efficiently calculate real-time quantum correlation functions. The PIs ty…
Real-time dynamics with bead-Fourier path integrals I: Bead-Fourier CMD
Nathan London, Mohammad R. Momeni
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed mat…
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
Quadri O. Adewuyi, Suchona Akter, Md Omar Faruque +4
Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA…
Mechanism of Charge Transport in Mixed-Valence 2D Layered Hybrid Bronze Materials
Suchona Akter, Mohammad R. Momeni
Two-dimensional layered bronze (HB) materials are a new class of mixed-valence hybrid organic-inorganic metal oxides that demonstrate great potential as advanced functional materia…
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…