We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …

Hydrogen and helium are the most abundant elements in the Universe. They are also, in
principle, the most simple. Nonetheless, they display remarkable properties under extreme …

Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

CO oxidation on Pt (111) is studied with ab initio density functional theory. The low energy
pathway and transition state for the reaction are identified. The key event is the breaking of …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Phase-change materials are of immense importance for optical recording and computer
memory, but the structure of the amorphous phases and the nature of the phase transition in …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

A new method is presented for performing first-principles molecular-dynamics simulations of
systems with variable occupancies. We adopt a matrix representation for the one-particle …

The electronic density of states (DOS) quantifies the distribution of the energy levels that can
be occupied by electrons in a quasiparticle picture and is central to modern electronic …