Related papers: Microcanonical ensemble simulation method applied …
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…
Depending on the exact experimental conditions, the thermodynamic properties of physical systems can be related to one or more thermostatistical ensembles. Here, we survey the notion of thermodynamic temperature in different statistical…
We introduce new fast canonical local algorithms for discrete and continuous spin systems. We show that for a broad selection of spin systems they compare favorably to the known ones except for the Ising +/-1 spins. The new procedures use…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
A framework is presented for carrying out simulations of equilibrium systems in the microcanonical ensemble using annealing in an energy ceiling. The framework encompasses an equilibrium version of simulated annealing, population annealing…
Markov chain Monte Carlo methods are primarily used for sampling from a given probability distribution and estimating multi-dimensional integrals based on the information contained in the generated samples. Whenever it is possible, more…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
We propose a method for Monte Carlo simulation of statistical physical models with discretized energy. The method is based on several ideas including the cluster algorithm, the multicanonical Monte Carlo method and its acceleration proposed…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
We consider the velocity fluctuations of a system of particles described by the Inelastic Maxwell Model. The present work extends the methods, previously employed to obtain the one-particle velocity distribution function, to the study of…
We introduce a variational approach for preparing low energy states of arbitrary target Hamiltonians. The protocol is defined in terms of a repeated cycle consisting of p layers of unitary gates applied to the system and ancilla "bath"…
This paper presents review points of mathematical modeling and system identification issues of heat flow process inside a closed box. For system parameter identification, the least squares method is employed and NI Temperature Box is used…
We present an implicit-explicit finite volume scheme for two-fluid single-temperature flow in all Mach number regimes which is based on a symmetric hyperbolic thermodynamically compatible description of the fluid flow. The scheme is stable…
We demonstrate a scaling method for non-Markovian Monte Carlo wave-function simulations used to study open quantum systems weakly coupled to their environments. We derive a scaling equation, from which the result for the expectation values…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Ising and Potts models are an important class of discrete probability distributions which originated from statistical physics and since then have found applications in several disciplines. Simulation from these models is a well known…
The scaling of the transition temperature into an ordered phase close to a quantum critical point as well as the order parameter fluctuations inside the quantum critical region provide valuable information about universal properties of the…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…
In many applications of spin models, the fast estimation of their critical temperatures and other physical properties is of great importance. In this work, we present the analytical expressions estimating the critical properties of…