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 …

The success of first-principles electronic-structure calculation for predictive modeling in
chemistry, solid-state physics, and materials science is constrained by the limitations on …

Optim provides a range of optimization capabilities written in the Julia programming
language (Bezanson et al. 2017). Our aim is to enable researchers, users, and other Julia …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

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

Thermal transport properties of amorphous materials are crucial for their emerging
applications in energy and electronic devices. However, understanding and controlling …

Interatomic potential models based on machine learning (ML) are rapidly developing as
tools for material simulations. However, because of their flexibility, they require large fitting …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

We survey the underlying theory behind the large-scale and linear scaling density functional
theory code, conquest, which shows excellent parallel scaling and can be applied to …

Calculations of dislocation-defect interactions are essential to model metallic strength, but
the required system sizes are at or beyond ab initio limits. Current estimates thus have …