Related papers: Efficient Monte Carlo simulation of a glass formin…
Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice however, sampling of the complete configuration space is often hindered by high energy barriers between different regions…
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble…
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…
We study thermal properties of a trapped Bose-Bose mixture in a dilute regime using quantum Monte Carlo methods. Our main aim is to investigate the dependence of the superfluid density and the condensate fraction on temperature, for the…
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows…
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and…
Recent experiments have shown that rising the temperature of a dipolar gas under certain conditions leads to a transition to a supersolid state. Here, we employ the path integral Monte Carlo method, which exactly accounts for both thermal…
We review several parallel tempering schemes and examine their main ingredients for accuracy and efficiency. The present study covers two selection methods of temperatures and several choices for the exchange of replicas, including a recent…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
We describe results of Monte Carlo simulations on a model that seems to have the necessary ingredients to describe a disordered type-II superconductor in a magnetic field. We compute the free energy cost to twist the direction of the phase…
The search for problems where quantum adiabatic optimization might excel over classical optimization techniques has sparked a recent interest in inducing a finite-temperature spin-glass transition in quasi-planar topologies. We have…
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…
We simulate the dilute attractive Fermi-Hubbard model in the unitarity regime using a diagrammatic determinant Monte Carlo algorithm with worm-type updates. We obtain the dependence of the critical temperature on the filling factor $\nu$…
A new technique is explored for the Monte Carlo sampling of complex-valued distributions. The method is based on a heat bath approach where the conditional probability is replaced by a positive representation of it on the complex plane.…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
In this paper we carry out Quantum Monte Carlo simulations of a quantum particle in a one-dimensional random potential (plus a fixed harmonic potential) at a finite temperature. This is the simplest model of an interface in a disordered…
In this paper we develop a new general Bayesian methodology that simultaneously estimates parameters of interest and the marginal likelihood of the model. The proposed methodology builds on Simulated Tempering, which is a powerful algorithm…
A new algorithm for Monte Carlo calculation of the double exchange model is studied. The algorithm is commonly applicable to wide classes of strongly correlated electron systems which involve itinerant electrons coupled with…
Molecular Dynamics (MD) computer simulations of a polydisperse soft-sphere model under shear are presented. Starting point for these simulations are deeply supercooled samples far below the critical temperature, $T_c$, of mode coupling…