Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better
performance and accuracy in finding local minima than line-search-based descent …

Molecular dynamics (MD) simulations have become a tool of immense use and popularity
for simulating a variety of systems. With the advent of massively parallel computer resources …

ATK-ForceField is a software package for atomistic simulations using classical interatomic
potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python …

The importance of heterogeneous catalysis in modern life is evidenced by the fact that
numerous products and technologies routinely used nowadays involve catalysts in their …

The dimer method is a minimum mode following algorithm for finding saddle points on a
potential energy surface of atomic systems. Here, the dimer method is extended to include …

Calculations of minimum energy paths for atomic rearrangements using the nudged elastic
band method can be accelerated with Gaussian process regression to reduce the number of …

Various transitions that a magnetic Skyrmion can undergo are found in calculations using a
method for climbing up the energy surface and converging onto first order saddle points. In …

In recent years, machine learning algorithms have been widely used for constructing force
fields with an accuracy of ab initio methods and the efficiency of classical force fields. Here …

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys
can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies …