Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Deep learning methods outperform human capabilities in pattern recognition and data
processing problems and now have an increasingly important role in scientific discovery. A …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …

Density functional theory, which is well-recognized for its accuracy and efficiency, has
become the workhorse for modeling the electronic structure of molecules and extended …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

The hydrogen storage performance of Li decorated BN monolayer (simply T-BN) composed
of repeating octagons and tetragons (only including one element) were explored by using …

The borders of the periodic table of the elements and of the chart of nuclides are not set in
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Electronic structure calculations based on density functional theory (DFT) have successfully
predicted numerous ground-state properties of a variety of molecules and materials …