Speaker
Description
Design of new materials for use in technological endeavors became an incentive for the development of novel computational methods based on First Principles of Quantum Mechanics. One of the most variously applicable approach is the Density-Functional Theory (DFT), used via the both the commercially available and open-source codes. We present our compact and systematic method to obtain the magnetic properties (e.g. Néel and Curie temperatures) by using our in-house developed code (github.com/Mellechowicz/JorG), i.e. we map the DFT results to the Heisenberg Hamiltonian. This in turn allows us to model magnetic phase transitions. We discuss the significance, methodology, and exemplary results with comparison to experimental data. Furthermore we demonstrate our algorithmic approach for generation of excited magnetic states by employing the adaptive simulated annealing for a three-dimensional Ising model.
