Related papers: Thermal vacancies in close-packing solids
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
A collisional model of a confined quasi-two-dimensional granular mixture is considered to analyze homogeneous steady states. The model includes an effective mechanism to transfer the kinetic energy injected by vibration in the vertical…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
We investigate the influence of confinement on the positional order of a quasi-1D electron system trapped on the surface of liquid helium. We find evidence that the melting of the Wigner solid (WS) depends on the confinement strength, as…
We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic X-rays. For the two benchmark systems calcite and magnesium oxide we show that the measurement…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
We construct the thermal bounce solution in holographic models that describes first-order phase transitions between the deconfined and confined phases in strongly-coupled gauge theories. This new, periodic Euclidean solution represents…
The low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of…
Equation of state of He-4 hcp crystals with vacancies is determined at zero temperature using the diffusion Monte Carlo technique, an exact ground state zero-temperature method. This allows us to extract the formation enthalpy and isobaric…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
Disordered granular packings share many similarities with supercooled liquids, particu-larly in the rapid increase of structural relaxation time within a narrow range of temperature or packing fraction. However, it is unclear whether the…
We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on a random phase approximation at high densities and a classical approach at low densities,…
Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation. The equation significantly simplifies the complexities but describes essential information of…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
A densely packed granular system is an example of an out-of-equilibrium system in the jammed state. It has been a longstanding problem to determine whether this class of systems can be described by concepts arising from equilibrium…
Confinement of quarks due to the strong interaction and the deconfinement at high temperatures and high densities are a basic paradigm for understanding the nuclear matter. Their simulation, however, is very challenging for classical…
We present microscopic Molecular Dynamics simulations including the efficient Ewald sum procedure to study warm and dense stellar plasmas consisting of finite-size ion charges immerse in a relativistic neutralizing electron gas. For…
The dissipative nature of heat transfer relaxes thermal flows to an equilibrium state that is devoid of temperature gradients. The distance to reach an equilibrium temperature -- the thermal entrance length -- is a consequence of diffusion…
We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…