International Journal of Quantum Chemistry

Time-dependent density functional theory has become the most widely used tool to investigate excited state properties. However, the selection of an adequate exchange-correlation functional remains a major issue. In this review, the results obtained through recent benchmarks are summarized and several properties considered: vertical and adiabatic transition energies, dipoles, geometries, oscillator strengths, and vibrational signatures. The review concludes with a set of general guidelines for active practitioners.

The modeling of strongly correlated materials is still a significant challenge for ab initio calculations. This article discusses the LDA+U method, reviewing its theoretical foundations, the most commonly used approximations, and recent extensions to its formulation. The aim is to highlight merits and difficulties of this approach in describing the ground state of correlated systems, and to precisely assess the conditions under which it can be expected to be most predictive.

In this tutorial review, a method to construct high-dimensional interatomic potentials employing artificial neural networks is reviewed. This approach allows one to carry out molecular dynamics simulations of large systems containing thousands of atoms with close to first-principles accuracy and has been applied successfully to a number of different systems including metals, semiconductors, oxides, and molecular clusters. A strong focus of the review is on practical aspects of constructing these potentials.