Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …

Phonon plays essential roles in dynamical behaviors and thermal properties, which are
central topics in fundamental issues of materials science. The importance of first principles …

We introduce a class of interatomic potential models that can be automatically generated
from data consisting of the energies and forces experienced by atoms, as derived from …

Silicene, the silicon-based counterpart of graphene with a two-dimensional honeycomb
lattice, has attracted tremendous interest both theoretically and experimentally due to its …

In this colloquia review we discuss methods for thermal transport calculations for
nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are …

The tight-binding method of modelling materials lies between the very accurate, very
expensive, ab initio methods and the fast but limited empirical methods. When compared …

We derive and validate a technique for predicting phonon dispersion relations and lifetimes
from the atomic velocities in a crystal using the spectral energy density. This procedure …

MXenes represent one of the largest classes of 2D materials with promising applications in
many fields and their properties are tunable by altering the surface group composition …

Water confined at the nanoscale has been the focus of numerous experimental and
theoretical investigations in recent years, yet there is no consensus on such basic properties …