Related papers: Structure, Dynamics and Themodynamics of a metal c…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the…
We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based on density functional theory in the local density…
The temperature dependence of the chiral condensate in isospin-symmetric nuclear matter at varying baryon densities is investigated starting from a realistic free energy density of the correlated nuclear many-body system. The framework is…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(100) and Cu(110), using the embedded atom method for the interatomic potential. The local vibrational densities of…
A survey is given on selected topics concerning the role of spontaneous chiral symmetry breaking in low-energy QCD, and its dynamical implications for nuclear systems. This includes aspects of chiral thermodynamics (the temperature and…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
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…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
We investigate the combined effects of rotation and finite quark chemical potential on inhomogeneous chiral condensation and the chiral phase diagram within the soft-wall holographic QCD model. Using the five-dimensional AdS-RN metric, we…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
In simple fluids, such as water, invariance under parity and time-reversal symmetry imposes that the rotation of constituent 'atoms' are determined by the flow and that viscous stresses damp motion. Activation of the rotational degrees of…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
This presentation reviews an approach to nuclear many-body systems based on the spontaneously broken chiral symmetry of low-energy QCD. In the low-energy limit, for energies and momenta small compared to a characteristic symmetry breaking…
The dynamics of chiral nuclei is investigated for the first time with the time-dependent and tilted axis cranking covariant density functional theories on a three-dimensional space lattice in a microscopic and self-consistent way. The…
To design molecular spin qubits with enhanced quantum coherence, a control of the coupling between the local vibrations and the spin states is crucial, which could be realized in principle by engineering molecular structures via…