Related papers: Monte Carlo Studies of the Orientational Order-Dis…
The order-disorder layering transitions, of the Blume-Capel model, are studied using the Monte Carlo (MC) simulations, in the presence of a variable crystal field. For a very low temperature, the results are in good agreement with the…
The phase transition in a 3D array of classical anharmonic oscillators with harmonic nearest-neighbour coupling (discrete $\phi^4$ model) is studied by Monte Carlo (MC) simulations and by analytical methods. The model allows to choose a…
The two-component cold atom systems with anisotropic hopping amplitudes can be phenomenologically described by a two-dimensional Ising-XY coupled model with spatial anisotropy. At low temperatures, theoretical predictions [Phys. Rev. A 72,…
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally…
Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…
We investigate the quantum phase transitions of a disordered nanowire from superconducting to metallic behavior by employing extensive Monte Carlo simulations. To this end, we map the quantum action onto a (1+1)-dimensional classical XY…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…
We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…
Ordering processes in fcc-alloys with composition A_3B (like Cu_3Au, Cu_3Pd, CoPt_3 etc.) are investigated by Monte Carlo simulation within a class of lattice models based on nearest-neighbor (NN) and second-neighbor (NNN) interactions.…
We have used the Monte Carlo (MC) simulation method with Metropolis algorithm to study the finite temperature phase transition properties of a binary alloy spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…
High accuracy Monte Carlo study has been performed in the modified planar Lebwohl Lasher model containing and interaction, where and are second and fourth order Legendre polynomial having three-dimensional spin. Weakly First order Nematic…
We use Monte Carlo simulations to evaluate the feasibility of detecting thermal order by disorder in real antiferromagnetic Ising pyrochlores, frustrated by a magnetic field applied in the $[110]$ direction. Building on an ideal system with…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…