Related papers: Nuclear quantum effects in ab initio dynamics: the…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
A semiphenomenological approach to the nucleon self-energy in nuclear matter at finite temperatures is followed. It combines elements of Thermo Field Dynamics for the treatment of finite temperature with a model for the self-energy, which…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
With the development of fast neutron reactors and nuclear fusion reactors, it is necessary to find new radiation-hardened high-flux core neutron detectors. The use of perovskite Caesium Lead Bromide (CsPbBr$_3$) for neutron radiation…
Scattering experiments are at the heart of high-energy physics (HEP), breaking matter down to its fundamental constituents, probing its formation, and providing deep insight into the inner workings of nature. In the current huge drive to…
Recent advances in the spectroscopy of biomolecules have highlighted the possibility of quantum coherence playing an active role in biological energy transport. The revelation that quantum coherence can survive in the hot and wet…
Displacements of atoms and molecules away from lattice sites in helium and parahydrogen solids at low temperature have been studied by means of Quantum Monte Carlo simulations. In the bcc phases of He-3 and He-4, atomic displacements are…
Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H…
One of the principal objectives of quantum thermodynamics is to explore quantum effects and their potential beneficial role in thermodynamic tasks like work extraction or refrigeration. So far, even though several papers have already shown…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The extremely low temperatures have limited the availability and accuracy of experimental thermophysical property measurements for cryogens, particularly transport properties. Traditional scaling techniques such as corresponding states…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
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…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion,…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…