35 citations · 69 across the 13 of their papers we have counts for
4 papers · 1 filter
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
Dil K. Limbu, Sandip Bhusal, Diana M. Castaneda-Bagatella +1
Ring polymer surface hopping (RPSH) is a mixed quantum-classical dynamics method for incorporating nuclear quantum effects (NQEs) into nonadiabatic dynamics simulations via the ext…
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…
h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
Dil K. Limbu, Nathan London, Md Omar Faruque +1
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task.…
Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
Dil K. Limbu, Farnaz A. Shakib
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling…