163 citations · 675 across the 25 of their papers we have counts for
27 papers
MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
Britta A. Johnson, Siyu Bu, Christopher J. Mundy +1
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an e…
Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics
Shreyas Malpathak, Nandini Ananth
We present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hy…
Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics
Shreyas Malpathak, Nandini Ananth
The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In t…
Mean-Field Ring Polymer Rates Using a Population Dividing Surface
Nathan London, Siyu Bu, Britta Ann Johnson +1
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has establ…
Hybrid Quantum Algorithm for Simulating Real-Time Thermal Correlation Functions
Elliot C. Eklund, Nandini Ananth
We present a hybrid Path Integral Monte Carlo (hPIMC) algorithm to calculate real-time quantum thermal correlation functions and demonstrate its application to open quantum systems…
A Linearized Semiclassical dynamics study of the multi-quantum vibrational relaxation of NO scattering from a Au(111) Surface
Shreyas Malpathak, Nandini Ananth
The vibrational relaxation of NO molecules scattering from an Au(111) surface has served as the focus of efforts to understand nonadiabatic energy transfer at metal-molecule interf…