相关论文: Equilibrium structure of decagonal AlNiCo

We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be…

We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…

In this paper, we study the statistical mechanics within the polymer quantization framework in the semiclassical regime. We apply a non-canonical transformation to the phase space variables. Then, we use this non-canonical transformation to…

We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…

The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…

Layered cobaltates embody novel realizations of correlated quantum matter on a spin-1/2 triangular lattice. We report a high-resolution systematic photoemission study of the insulating cobaltates (Na1/2CoO2 and K1/2CoO2). Observation of…

Although quasicrystals have been studied for 25 years, there are many open questions concerning their stability: What is the role of phason fluctuations? Do quasicrystals transform into periodic crystals at low temperature? If yes, by what…

The kinetics of the chiral phase transition is studied within a linear quark-meson-$\sigma$ model, using a Monte-Carlo approach to semiclassical particle-field dynamics. The meson fields are described on the mean-field level and quarks and…

Monte Carlo simulation results for unitary matrix quantum mechanics, describing two-dimensional Yang-Mills theory coupled to a finite density of non-dynamical quarks (adjoint Coulomb gas), are presented. We characterize the deconfining…

For a three dimensional system we answer two questions, how simple a particle system might be to show the quasicrystal order and, what system features are the most important for quasicrystal formation? One-component system of particles with…

The AlPdMn quasicrystal approximants xi, xi', and xi'_n of the 1.6 nm decagonal phase and R, T, and T_n of the 1.2 nm decagonal phase can be viewed as arrangements of cluster columns on two-dimensional tilings. We substitute the tiles by…

Using exact continuous quantum Monte Carlo techniques, we study the zero and finite temperature properties of a system of harmonically trapped one dimensional spin 1/2 fermions with short range interactions. Motivated by experimental…

While performing molecular dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the…

The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…

In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…

We investigate quasicrystal-forming soft matter using a two-scale phase field crystal model. At state points near thermodynamic coexistence between bulk quasicrystals and the liquid phase, we find multiple metastable spatially localized…

The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…

We study the non-equilibrium dynamics (purely dissipative and relaxational) in a semi-infinite system following a quench from the high temperature disordered phase to its critical temperature. We show that the local autocorrelation near the…

We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide by means of the $N$th order muffin-tin orbital implementation of density functional theory combined with dynamical mean-field theory. The…

We investigate the phase diagram of the three-dimensional Hubbard model at half filling using quantum Monte Carlo (QMC) simulations. The antiferromagnetic Neel temperature T_N is determined from the specific heat maximum in combination with…