382 citations · 386 across the 4 of their papers we have counts for
6 papers
Deep quantum Monte Carlo approach for polaritonic chemistry
Yifan Tang, Gian Marcello Andolina, Alica Cuzzocrea +5
Recent years have witnessed a surge of experimental and theoretical interest in controlling the properties of matter, such as its chemical reactivity, by confining it in optical ca…
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
Zeno Schätzle, P. Bernát Szabó, Alice Cuzzocrea +2
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energ…
Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
Alice Cuzzocrea, Saverio Moroni, Anthony Scemama +1
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In part…
Variational principles in quantum Monte Carlo: the troubled story of variance minimization
Alice Cuzzocrea, Anthony Scemama, Wim J. Briels +2
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate esti…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
The Anisotropy of the Proton Momentum Distribution in Water
Venkat Kapil, Alice Cuzzocrea, Michele Ceriotti
One of the many peculiar properties of water is the pronounced deviation of the proton momentum distribution from Maxwell-Boltzmann behaviour. This deviation from the classical lim…