Specific feature of the new software is that it works as an auxiliary computer program and helps to make the process of numerical modelling of materials automatic, and thus to significantly save time and efforts by the user, as well as eliminate the human factor influence.
The first-principles modelling is computer modelling of structures using quantum physics equations. Such an approach allows to study a material (for instance, a crystal or molecule, including those which have not yet been discovered in nature or synthesized) of certain composition on a computer, in order to evaluate its physical and chemical characteristics already before the laboratory experiment.
Students from the Department of Physics of Nanoscale Systems of South Ural State University have developed a program that helps to operate a world-popular software for numerical modelling, SIESTA (Spain).
"Using SIESTA, specialists complete calculations of the atomic and electron structures of molecules and solid bodies in order to solve the problems of "digital" materials science, or to put it simply, they complete the numerical modelling of materials," explains student of the SUSU Department of Physics of Nanoscale Systems Aleksandr Perekhodiuk. "And our auxiliary program is designed to make the process of the main software package operation simpler for the user. Such utility program allows to introduce automation to the entry of parameters into the multitude of input files, recording the calculation results for their analysis and simultaneous launching of several calculations by SIESTA on personal computers. It saves the user's time and efforts."
When using the main program, the user sometimes needs to prepare and launch over thirty calculations in a row, and in the process of this monotonous routine mistakes are often made, for example, during the parameters input or writing the path for a certain file. Thus, the human factor can significantly increase the time of obtaining accurate results.
The auxiliary program by the Chelyabinsk developers automates the interaction between the user and the SIESTA software package, working in tandem with it. The utility program synchronized with the main calculation program can suggest variants of ready input data to the user, simultaneously launch a series of calculations and record the results as a Excel file with ready tables and charts. All the user will need is do a couple of clicks by the computer mouse and wait for the results of the numerical modelling. With such an approach, even beginners will be able use the SIESTA software.
The auxiliary program being developed for operation of the SIESTA software package will help simplify the entry into the field of digital modelling of materials. The developers will shortly test it in the mass work within our university, and after that its use by a wider community of users will become possible. This new computer program will come in handy in the work of experts in materials science and instrumentation engineering.
This software is being developed with the support from the Viktor Khristenko's Step into the Future grants program under the project on the "Digital Twins of Materials (Resource-saving Methods of the First-principles Modelling)".