Path integral simulations of condensed-phase vibrational spectroscopy
SC Althorpe - Annual Review of Physical Chemistry, 2024 - annualreviews.org
Recent theoretical and algorithmic developments have improved the accuracy with which
path integral dynamics methods can include nuclear quantum effects in simulations of …
path integral dynamics methods can include nuclear quantum effects in simulations of …
Path-integral approximations to quantum dynamics
SC Althorpe - The European Physical Journal B, 2021 - Springer
Imaginary-time path-integral or 'ring-polymer'methods have been used to simulate quantum
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena.
However, extracting structural and dynamical information from vibrational spectra is a …
However, extracting structural and dynamical information from vibrational spectra is a …
Vibrational strong coupling in liquid water from cavity molecular dynamics
We assess the cavity molecular dynamics method for the calculation of vibrational polariton
spectra using liquid water as a specific example. We begin by disputing a recent suggestion …
spectra using liquid water as a specific example. We begin by disputing a recent suggestion …
[HTML][HTML] Quantum dynamics using path integral coarse-graining
The vibrational spectra of condensed and gas-phase systems are influenced by thequantum-
mechanical behavior of light nuclei. Full-dimensional simulations of approximate quantum …
mechanical behavior of light nuclei. Full-dimensional simulations of approximate quantum …
Fully first-principles surface spectroscopy with machine learning
Our current understanding of the structure and dynamics of aqueous interfaces at the
molecular level has grown substantially due to the continuous development of surface …
molecular level has grown substantially due to the continuous development of surface …
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods
Vibrational spectroscopy is widely used to gain insights into structural and dynamic
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
properties of chemical, biological, and materials systems. Thus, an efficient and accurate …
[HTML][HTML] Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
We introduce an approach for calculating perturbative corrections to the ring-polymer
instanton approximation to tunneling splittings (RPI+ PC) by computing higher-order terms in …
instanton approximation to tunneling splittings (RPI+ PC) by computing higher-order terms in …
Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
The properties of molecules and materials containing light nuclei are affected by their
quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires …
quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires …
[HTML][HTML] Fast quasi-centroid molecular dynamics
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD)
method in which the quasi-centroid potential of mean force is approximated as a separable …
method in which the quasi-centroid potential of mean force is approximated as a separable …