相关论文: A computational study of 13-atom Ne-Ar cluster hea…

One-dimensional Heisenberg spin 1/2 chains with random ferro- and antiferromagnetic bonds are realized in systems such as $Sr_3 CuPt_{1-x} Ir_x O_6$. We have investigated numerically the thermodynamic properties of a generic random bond…

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta =…

Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…

We study the melting transition in crystals of rare gas Ar, Xe, and Kr by the use of extensive Monte Carlo simulations with the Lennard-Jones potential. The parameters of this potential have been deduced by Bernardes in 1958 from…

We present a novel quantum Monte Carlo method based on a path integral in Fock space, which allows to compute finite-temperature properties of a many-body nuclear system with a monopole pairing interaction in the canonical ensemble. It…

We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…

We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…

Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical…

Rotational motion of heated 72-Ge is studied within the microscopic Shell Model Monte Carlo approach. We investigate the the angular momentum alignment and nuclear pairing correlations associated with J-pi Cooper pairs as a function of the…

We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods.…

We have performed classical molecular dynamics simulation of $Ar_{13}$ cluster to study the behavior of collective excitations. In the solid ``phase'' of the cluster, the collective oscillation of the monopole mode can be well fitted to a…

We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…

Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data…

The Variational Gaussian wavepacket (VGW) method is an alternative to Path Integral Monte-Carlo (PIMC) for the computation of thermodynamic properties of many-body systems at thermal equilibrium. It provides a direct access to the thermal…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

Monte Carlo simulations are performed for the S = 1/2 XY and ferro- and antiferromagnetic Heisenberg model in two dimensions using the loop algorithm. Thermodynamic properties of all these models are investigated in wide temperature range.…

We investigate the heating of the quasi-free electrons in large rare gas clusters (N exceeding 10^5 atoms) by short laser pulses at moderate intensities (I~10^{15} Wcm^{-2}). We identify elastic large-angle backscattering of electrons at…

We construct models for Jupiter's interior that match the gravity data obtained by the Juno and Galileo spacecrafts. To generate ensembles of models, we introduce a novel quadratic Monte Carlo technique that is more efficient in confining…

Recent observations have found several candidates for old warm neutron stars whose surface temperatures are above the prediction of the standard neutron star cooling scenario, and thus require some heating mechanism. Motivated by these…

We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…