Related papers: Proton Quantum Effects in H$_3$S Electronic Struct…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
TThe isotope effect is a powerful probe of electron-phonon interactions in solid-state systems, offering key insights into how atomic mass influences emergent quantum states. Here, the impact of oxygen isotope substitution ($^{16}{\rm…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
We present a first-principles study of the electronic structure and superconducting parameters of the compounds $A$Os$_2$O$_6$ ($A$ = Na, K, Rb, and Cs) and at ambient and applied hydrostatic pressure. We find that the sensitivity of the…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Quantum shell effects drive many aspects of many-body quantal systems and their interactions. Among these are the quasifission reactions that impede the formation of a compound nucleus in superheavy element (SHE) searches. Fragment…
The thermopower and Nernst-Ettingshausen (NE) effect in degenerate semiconductors and semimetals placed in high electric and magnetic fields are calculated by taking into account the heating of both electrons and phonons as well as their…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
We present a Density Functional Theory (DFT) based first-principles study on iron chalcogenides superconductor FeSe, systematically investigating pressure and doping induced modifications to its electronic, magnetic, and lattice dynamical…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…
We report inelastic neutron scattering measurements of the phonon spectra in a pure powder sample of the multiferroic material BiFeO3. A high-temperature range was covered to unravel the changes in the phonon dynamics across the Neel (T_N ~…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
The study of nuclear generalized parton distributions (GPDs) could be a crucial achievement of hadronic physics since they open new ways to obtain new information on the structure of bound nucleons, in particular, to access the neutron…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
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…
We investigate the influence of the electron-phonon interaction on the decay dynamics of a quantum dot coupled to an optical microcavity. We show that the electron-phonon interaction has important consequences on the dynamics, especially…
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…