Related papers: Nuclear quantum effects in water
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Even at room temperature, quantum mechanics plays a major role in determining the quantitative behaviour of light nuclei, changing significantly the values of physical properties such as the heat capacity. However, other observables appear…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Quantum Monte Carlo methods have proven to be valuable in the study of strongly correlated quantum systems, particularly nuclear physics and cold atomic gases. Historically, such ab initio simulations have been used to study properties of…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
Liquid scintillators are typically composed from organic compounds dissolved in organic solvents. However, usage of such material is often restricted due to fire safety and environmental reasons. Because of this, R\&D of water-based liquid…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…
We comment some recent unexpected experimental results on proton/deuteron deep inelastic scattering off water molecules in H2O-D2O mixtures (C.A. Chatzidimitrou-Dreismann et al. Phys. Rev. Lett. 79, 2839 (1997)) where a strong dependence of…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…
High-energy physics simulations traditionally rely on classical Monte Carlo methods to model complex particle interactions, often incurring significant computational costs. In this paper, we introduce a novel quantum-enhanced simulation…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
This article shows a proof of concept regarding the feasibility of ab initio molecular simulation, wherein the wavefunctions and the positions of nuclei are simultaneously determined by the quantum algorithm, as is realized by the so-called…