INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Definition: Density Functional Theory (DFT) is a quantum mechanical modeling method used to investigate the electronic structure of many-body systems, especially atoms, molecules, and the condensed ...

By far, the most popular method in quantum chemistry and material science is Density Functional Theory (DFT) because it combines modest cost with relatively high accuracy. The use of DFT blossomed ...

07.06.2023 12:07 Bayreuth physicists develop powerful alternative to the dynamic density functional theory Christian Wißler Pressestelle Universität Bayreuth Living organisms, ecosystems and the ...

In situ Raman spectroscopy combined with density functional theory modelling has refined the phase diagram of CaCO₃, accurately characterising the pressure-induced transitions and associated ...