Laboratory for modeling the properties of materials

The method of quantum molecular dynamics is used to simulate the thermodynamic properties of liquid metals on isochores in the near-critical parameter range. Further, isotherms are reconstructed using isochores, while the position of the calculated points varies randomly using a Gaussian distribution function. The width of the distribution function corresponds to a random calculation error. Next, an isotherm with an inflection point is found. The procedure for restoring isotherms and finding the inflection point is repeated several thousand times. The position of the critical point is determined by averaging the inflection points, and the statistical error of the critical parameters is also found.