Deligöz, Engin2025-02-062025-02-062024https://hdl.handle.net/20.500.12451/12933Ab initio ((Latin for “from the beginning”) computational materials science is play an important role in accelerating the development and optimization of new materials. It is widely used in materials science. The aim is to simulate the properties of materials in order to understand and complement experiments. Scientists use these methods in the discovery of new materials, materials design, catalysis and chemical reaction mechanisms. Ab initio method (often referred to as firstprinciples methods) contains no experimental input other than the fundamental physical constants, making it possible to analyze the properties of systems that are difficult to characterize experimentally, or to predict the physical properties of materials that have not yet been made. We present an overview of the capabilities of ab initio methods in the structural and mechanical properties, illustrated with an example for 2D orthorhombic ?-GeSe compound using the VASP computer program.eninfo:eu-repo/semantics/openAccessAb InitioFirst-PrinciplesComputational Materials ScienceConference Object131132