Research Article Open Access

Calculation Method Of Materials’ Properties On The Basis Of First-Principles Methods (Or Ab Initio) For The Quantumchemical Modeling Program Package Named “Antares”

Abstract

The paper presents mathematical models on the basis of first-principles calculation procedures (ab initio) for the description of the atomic structure properties of materials. The general calculation procedure of materials’ properties with application of the Hartree method and Density Functional Theory was developed on the basis of the carried out analysis. The procedure was applied in the form of the algorithm and introduced in “Antares” – a program package for material modeling which functions on the basis of GRID network of distributed computing. Experimental verification of the developed procedure was carried out on the example of Al3Ti system design by LCAO-CO method with the use of STO-3G functional. Al3Ti grid parameters were defined in the course of experimental validation. Estimated value of grid a parameter was 4,889 Å.

To read the full article Download Full Article | Visit Full Article