Equation of state calculations by fast computing machines

  title={Equation of state calculations by fast computing machines},
  author={N. Metropolis and Arianna W. Rosenbluth and Marshall N. Rosenbluth and A. H. Teller and Edward Teller},
  journal={Journal of Chemical Physics},
A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient… Expand

Figures from this paper

Monte Carlo calculations of chemical potentials in ionic fluids by application of Widom's formula: Correction for finite-system effects
Abstract A method for correcting (single) ion chemical potentials obtained by Monte Carlo calculations using Widom's test particle formula is proposed. The method is shown to remove most of theExpand
Using the Metropolis Algorithm To Calculate Thermodynamic Quantities: An Undergraduate Computational Experiment
Thermodynamic quantities such as the average energy, heat capacity, and entropy are calculated using a Monte Carlo method based on the Metropolis algorithm. This method is illustrated with referenceExpand
A Monte Carlo Equation of State for Mixtures of Hard-Sphere Molecules
PROGRESS in the theory of mixtures is limited by the lack of adequate approximate solutions of the classical many-body problem. Thus at densities greater than those appropriate to the virialExpand
Further Results on Monte Carlo Equations of State
The equation of state of three‐dimensional hard spheres has been obtained by the Monte Carlo method. Some qualitative results for a system of two‐dimensional molecules with Lennard‐Jones interactionExpand
Applications of quantum Monte Carlo methods in condensed systems
Quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schrequation for atoms, molecules, solids and aExpand
Equation of state of molecular fluids
In statistical physics, the Monte-Carlo method is used in order to obtain reference equations of state to be able to evaluate the validity of theoretical methods such as perturbation theories orExpand
Calculation of free energy surfaces using the methods of thermodynamic perturbation theory
Abstract A molecular dynamics method for determining the free energy difference between systems separated in configuration space has been developed. With this new approach, which is based onExpand
Quantum Monte Carlo for Electronic Structure
It is anticipated that quantum Monte Carlo methods will experience a tremendous growth in usage with the need for high accuracy in the determination of the electronic structure of atoms, molecules,Expand
Density of states-based molecular simulations.
This review discusses some of the more promising approaches proposed in the recent literature along with their advantages and limitations in the field of molecular simulations. Expand
Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions
The work is devoted to the application of the Hill method for calculating the chemical potential of a molecule in the one-component homogeneous molecular system within computer simulations. ThisExpand