5 papers
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…