The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …

We present an open-source software package WannierTools, a tool for investigation of novel
topological materials. This code works in the tight-binding framework, which can be …

Magnon-phonon scattering (MPS) has attracted widespread attention in quantum heat/spin
transport across the ferromagnetic/nonmagnetic (F/N) interfaces, with the rapid progress of …

In recent years, charge-two Weyl point phonons (WPPs) have attracted increasing attention.
Charge-two WPPs not only provide a new platform for realizing phonon-based …

The surface and bulk densities of states of a solid described by the stacking of principal
layers are obtained by means of an iterative procedure which allows (i) the inclusion of 2 n …

Thermal transport in individual atomic junctions and chains is of great fundamental interest
because of the distinctive quantum effects expected to arise in them. By using novel, custom …

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 …

Beginning with an introduction to carbon-based nanomaterials, their electronic properties,
and general concepts in quantum transport, this detailed primer describes the most effective …

The present status of development of the density-functional-based tight-binding (DFTB)
method is reviewed. As a two-centre approach to density-functional theory (DFT), it …