Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Supercapacitors (SCs) are emerging energy storage devices for commercialized purposes
due to their high–power density, extended life cycle, environmental friendliness, and cost …

Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a
growing interest has been developed in the replacement of empirical interatomic potentials …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …

The concept of altermagnet (AM), which is neither ferromagnet nor antiferromagnet, has
recently been proposed as compensated collinear magnet. Among 2D non‐van der Waals …