DFTbasierte

DFTbasierte, also known as Density Functional Theory based, refers to a computational method used in chemistry to study the behavior of molecules and materials. This approach combines the principles of density functional theory (DFT) with the concept of basis sets to provide a more accurate description of molecular systems.

The DFTbasierte method is based on the Hohenberg-Kohn theorems, which state that the density of a many-electron system contains all the information necessary to determine its ground-state properties. In this approach, the density is expanded in a set of atomic orbitals, known as basis functions, to form a linear combination of atomic orbitals (LCAO) representation of the molecular wave function.

The DFTbasierte method uses a predefined set of basis functions, often optimized for a specific class of molecules, to describe the molecular orbitals. This enables the computation of key molecular properties, such as energy and optimized geometry, in a relatively fast and efficient manner.

The DFTbasierte method has found applications in various fields of chemistry, including quantum chemistry, materials science, and pharmacology. It is widely used in the study of molecular properties, reactivity, and spectroscopic behavior. While it offers a more accurate description of molecular systems compared to simpler methods, it is still limited by the quality of the basis set and the approximation schemes used.

Some notable variants of the DFTbasierte method include the B3PW91 and PBE0 functionals, which have been widely used in molecular and materials studies.