Related papers: Nuclear Quantum Effects on Proton Diffusivity in P…
For hydrogen bonded crystals exhibiting proton transfer along hydrogen bonds, namely $\mathrm{O1-H}... \mathrm{O2} \longleftrightarrow \mathrm{O1}... \mathrm{H-O2}$, there is a dichotomy of interpretation consisting in that while the…
We study continuum percolation in nuclear collisions for the realistic case in which the nuclear matter distribution is not uniform over the collision volume, and show that the percolation threshold is increased compared to the standard,…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the…
Simulations based on experimental data obtained from multifragmenting quasi-fused nuclei produced in central $^{129}$Xe + $^{nat}$Sn collisions have been used to deduce event by event freeze-out properties in the thermal excitation energy…
The influence of nuclear effects on the transverse momentum $(p_T)$ distributions of neutrinoproduced hadrons is investigated using the data obtained with SKAT propane-freon bubble chamber irradiated in the neutrino beam (with $E_{\nu}$ =…
Quantum Brownian motion in a periodic cosine potential is studied and a simple estimate of the tunneling effect is obtained in the frames of a quasi-equilibrium semiclassical approach. It is shown that the latter is applicable for heavy…
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
We address the challenge of incorporating non-Markovian electronic friction effects in quantum-mechanical approximations of dynamical observables. A generalized Langevin equation (GLE) is formulated for ring-polymer molecular dynamics…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory…
We present a study of vibrational quenching and chemical processes of molecular ions immersed in an ultracold atomic gas by means of the quasi-classical trajectory (QCT) method. In particular, BaRb$^+(v)$ + Rb collisions are studied at cold…
Quantum corrections can be important for diffusion and the melting temperature of dense plasmas in compact astrophysical objects, particulary white dwarfs and neutron stars. Typically ions in these systems are modeled classically, but…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
We discuss quantum effects in the diffusion process which is used to describe the shape evolution from the touching configuration of fusing two nuclei to a compound nucleus. Applying the theory with quantum effects to the case where the…
The transition density $\rho_{t}$ and pressure $P_{t}$ at the inner edge separating the liquid core from the solid crust of neutron stars are systematically studied using a modified Gogny (MDI) and 47 popular Skyrme interactions within well…