DFTlaskuilla

DFTlaskuilla is a digital platform offering tools and resources primarily focused on computational chemistry and materials science. The platform provides access to Density Functional Theory (DFT) calculations, a widely used method for predicting the electronic structure of molecules and solids. Users can perform calculations, analyze results, and access pre-computed data through its web-based interface.

The core functionality of DFTlaskuilla revolves around simplifying the execution of DFT simulations. It aims to lower the barrier to entry for researchers who may not have extensive expertise in setting up and running these complex calculations on high-performance computing clusters. The platform typically supports various DFT codes and offers options for different exchange-correlation functionals and basis sets.

Beyond performing calculations, DFTlaskuilla often includes features for data visualization and management. This allows users to interpret the output of their simulations, such as electron density distributions, band structures, and vibrational frequencies. The availability of a searchable database of computed properties for various materials and molecules is another common aspect, enabling users to leverage existing results for their research. The platform is intended for academic researchers, industrial scientists, and students interested in exploring the properties of matter at the atomic and electronic level.