Related papers: Nuclear Quantum Effects Induce Metallization of De…
We review the effect of hadron structure changes in a nuclear medium using the quark-meson coupling (QMC) model, which is based on a mean field description of non-overlapping nucleon (or baryon) bags bound by the self-consistent exchange of…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
We derive the equation of state for hot nuclear matter using Walecka model in a nonperturbative formalism. We include here the vacuum polarisation effects arising from the nucleon and scalar mesons through a realignment of the vacuum. A…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
We refer to our recent calculations (Eur. Phys. J. B, \textbf{86}, 252 (2013)) of metallization pressure of the three-dimensional simple-cubic crystal of atomic hydrogen and study the effect on the crucial results concocting from…
The continuum-discretized coupled-channels (CDCC) method is used to study the breakup of weakly-bound nuclei at intermediate energies collisions. For large impact parameters, the Eikonal CDCC (E-CDCC) method was applied. The effects of…
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…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
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…
The effects of strong Coulomb correlations in dense three-dimensional electron-hole plasmas are studied by means of unbiased direct path integral Monte Carlo simulations. The formation and dissociation of bound states, such as excitons and…
The metallic regime of the hydrogen plasma is studied by ab initio Molecular Dynamics simulations, for classical protons and fully degenerate electrons, in the strong coupling regime of the protons. The breakdown of linear screening…
A survey is presented of current investigations of the impact of band structure effects on various aspects of the interaction of charged particles with real solids. The role that interband transitions play in the decay mechanism of bulk…
We have used diffusion quantum Monte Carlo (DMC) calculations to study the pressure-induced phase transition from the diamond to $\beta$-tin structure in silicon. The calculations employ the pseudopotential technique and systematically…
The bands of diatomic molecules are important abundance indicators, especially in metal-poor stars, where they are still measurable in metallicity regimes where the atomic lines of their constituting metallic elements have become…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
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…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…