QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

We present density functional theory calculations of the phonon-limited mobility in n-type
monolayer graphene, silicene, and MoS 2. The material properties, including the electron …

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in
the study of structural, thermal properties of matter in different phases. Normally, the atomic …

The progress of experimental techniques at the nanoscale in the last decade made optical
measurements in current-carrying nanojunctions a reality, thus indicating the emergence of …

Though the concept of Berry force was proposed thirty years ago, little is known about the
practical consequences of this force as far as chemical dynamics are concerned. Here, we …

Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …

We present a universal expression for the electronic friction as felt by a set of classical
nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no …

We extend the twin-space formulation of the hierarchical equations of motion approach in
combination with the matrix product state representation [R. Borrelli, J. Chem. Phys. 150 …

Functionality in molecular electronics relies on inclusion of molecular orbital energy level
within a transmission window. This can be achieved by designing the active molecule with …

We explore the effects of spin-orbit coupling on nuclear wave packet motion near an out-of-
equilibrium molecular junction, where nonzero Berry curvature emerges as the …