560 citations · 2.9k across the 43 of their papers we have counts for
43 papers
Nuclear quantum effects in the thermal conductivity of solid hydrogen
Hengtai Zheng, Zezhu Zeng, David E. Manolopoulos
We use a combination of path integral and lattice dynamics methods to calculate the thermal conductivity of solid parahydrogen. Path integral molecular dynamics is first used to ca…
Economised path integrals
Zezhu Zeng, David E. Manolopoulos
The Hessian of the ring polymer spring potential in the standard Trotter path integral is a symmetric circulant matrix with a centroid eigenvalue of zero. All such matr…
Lattice thermal transport from phonon spectra beyond perturbation theory
Zezhu Zeng, Michele Simoncelli, David E. Manolopoulos
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic osc…
Path Integral Methods in Atomistic Modelling: An Introduction
Michele Ceriotti, David E. Manolopoulos, Thomas E. Markland +1
This book provides an introduction to path integral methods and their application to modeling atomistic processes. The book covers both the foundational theory and recently develop…
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson +2
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we dev…
Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes
Johan E. Runeson, David E. Manolopoulos
We assess how quantum-mechanical effects associated with high-frequency chromophore vibrations influence excitation energy transfer in biological light-harvesting complexes. We beg…