Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation results (for fluids and solids) and the recently proposed shortest-graph method (for solids). Possible applications to other systems of softly repulsive part...

A new type of quantum simulator is proposed which can simulate any quantum many-body system in an isomorphic manner. It can actually synthesize a duplicate of the system to be simulated. The isomorphic simulation has the great advantage that the inevitable coupling of the simulator to the environment can be fully exploited in simulating thermodynamic

Molecular dynamics is a technique for computer simulation of complex systems, modelled at the atomic level. The equations of motion are solved numerically to follow the time evolution of the system, allowing the derivation of kinetic and thermodynamic properties of interest by means of ‘computer experiments’. Biologically important macromolecules and their environments are routinely studied usi...

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluch...

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress...

Thermodynamic integration along a path that coincides with the saturation line is proposed as an efficient means for evaluation of phase equilibria by molecular simulation. The technique allows coexistence to be determined by just one simulation, without ever attempting or performing particle insertions. Prior knowledge of one coexistence point is required to start the procedure. Integration th...

A universal static quantum simulator can simulate any quantum many-body system in an isomorphic manner. It can actually synthesize a duplicate of the system to be simulated. The isomorphic simulation has the great advantage that the inevitable coupling of the simulator to the environment can be fully exploited in simulating other thermodynamic processes.

We show that arbitrary phase space vector fields can be used to generate phase functions whose ensemble averages give the thermodynamic temperature. We describe conditions for the validity of these functions in periodic boundary systems and the Molecular Dynamics (MD) ensemble, and test them with a short-ranged potential MD simulation. 05.20.-y 05.20.Gd Typeset using REVTEX 1

We have studied a model which has been proposed as a regularisation for four dimensional quantum gravity. The partition function is constructed by performing a weighted sum over all triangulations of the four sphere. Using numerical simulation we nd that the number of such triangulations containing V simplices grows faster than exponentially with V. This property ensures that the model has no t...

Thermodynamic perturbation theory is applied to the model of globular proteins studied by ten Wolde and Frenkel [P. R. ten Wolde and D. Frenkel Science 77, 1975 (1997)] using computer simulation. It is found that the reported phase diagrams are accurately reproduced. The calculations show how the phase diagram can be tuned as a function of the length scale of the potential.