相关论文: On the accuracy of first-principles lateral intera…

The methodology of deriving an adatom lattice-gas Hamiltonian (LGH) from first principles (FP) calculations is revisited. Such LGH cluster expansions compute a large set of lateral pair-, trio-, quarto interactions by solving a set of…

Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near…

The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…

Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces.…

Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…

The problem of the orientational ordering transition for lattice-gas models of liquid crystals is discussed in the low-dimensional case $d=1,2$. For isotropic short-range interactions, orientational long-range order at finite temperature is…

The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…

Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…

Relativistic systems of particles interacting pairwise at a distance (interactions not mediated by fields) in flat spacetime are studied. It is assumed that the interactions propagate at the speed of light in vacuum and that all masses are…

Usually complex charge ordering phenomena arise due to competing interactions. We have studied how such ordered patterns emerge from the frustration of a long-ranged interaction on a lattice. Using the lattice gas model on a square lattice…

New experimental data about proton-proton collisions obtained atthe LHC allow to widen strongly the energy interval where one gets some knowledge about the structure of their interaction region. Using the unitarity relation in combination…

Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…

We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…

Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…

Quantum optomechanics describes the interaction between a confined field and a fluctuating wall due to radiation pressure. The dynamics of this system is typically understood using perturbation theory up to second order in the small…

We investigate the interaction dependence of the liquid-gas critical point of symmetric nuclear matter in finite-temperature lattice effective field theory. Building on the pinhole-trace algorithm, we benchmark a first-order perturbative…

Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…

A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…

A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…

The equilibrium statistical mechanics of one-dimensional lattice gases with interactions of arbitrary range and shape between first-neighbor atoms is solved exactly on the basis of statistically interacting vacancy particles. Two sets of…