Related papers: Proton Quantum Effects in H$_3$S Electronic Struct…
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
Nuclear deformation effects are theoretically investigated in terms of deformation corrections of the electronic binding and transition energies, $g$ factor, and hyperfine splitting constant. By solving the Dirac equation twice, with the…
The recently synthesized ThFeAsN iron-pnictide superconductor exhibits a $T_c$ of 30 K, the highest of the 1111-type series in absence of chemical doping. To understand how pressure affects its electronic properties, we carried out…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
The importance of many-body effects on electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide - Fe$_2$O. It was found that while Hubbard repulsion hardly affects the electronic…
We present an updated determination of nuclear parton distributions (nPDFs) from a global NLO QCD analysis of hard processes in fixed-target lepton-nucleus and proton-nucleus together with collider proton-nucleus experiments. In addition to…
In this study, we investigate the impact of effective nucleon mass and the existence of the dineutron $(\mathrm{^{2}n})$ and the tetraneutron $(\mathrm{^{4}n})$ on the thermodynamic properties and nuclear compositions by constructing new…
Our model calculations performed in the frame of the Relativistic Mean Field (RMF) approach show how important are the modifications of nucleon Structure Function (SF) in Nuclear Matter (NM) above the saturation point. They originated from…
Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations…
Understanding the differences between the distribution of quarks bound in protons and neutrons is key for constraining the mechanisms of SU(6) spin-flavor symmetry breaking in Quantum Chromodynamics (QCD). While vast amounts of proton…
The temperature dependence of the volume and surface components of the nuclear symmetry energy (NSE) and their ratio is investigated in the framework of the local density approximation (LDA). The results of these quantities for finite…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
An extension to our previous study on Nuclear Parton Distribution Functions (nPDFs) using Light-Front Holographic Quantum Chromodynamics (LFHQCD) is presented. We focus on applying the effects of nucleon motion inside the nucleus (Fermi…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z=118), it is estimated that as many as about 3000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but…
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the…
We present a comprehensive theoretical treatment of the effect of electron-phonon interactions in molecular transistors, including both quantal and classical limits and we study both equilibrated and out of equilibrium phonons. We present…
Proton and neutron electric and magnetic form factors are the primary characteristics of their spatial structure and have been studied extensively over the past half-century. At large values of the momentum transfer $Q^2$ they should reveal…
We present an updated general purpose nuclear equation of state (EoS) for use in simulations of core-collapse supernovae, neutron star mergers and black hole collapse. This EoS is formulated in the context of Density Functional Theory (DFT)…