The atomic simulation environment—a Python library for working with atoms
AH Larsen, JJ Mortensen, J Blomqvist… - Journal of Physics …, 2017 - iopscience.iop.org
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 …
programming language with the aim of setting up, steering, and analyzing atomistic …
Machine learning a general-purpose interatomic potential for silicon
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 …
chemistry, solid-state physics, and materials science is constrained by the limitations on …
Optim: A mathematical optimization package for Julia
P Mogensen, A Riseth - Journal of Open Source Software, 2018 - ora.ox.ac.uk
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 …
language (Bezanson et al. 2017). Our aim is to enable researchers, users, and other Julia …
[HTML][HTML] The ONETEP linear-scaling density functional theory program
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 …
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps
[HTML][HTML] GPAW: An open Python package for electronic structure calculations
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 …
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
Accurate Crystal Structure Prediction of New 2D Hybrid Organic–Inorganic Perovskites
N Karimitari, WJ Baldwin, EW Muller… - Journal of the …, 2024 - ACS Publications
Low-dimensional hybrid organic–inorganic perovskites (HOIPs) are promising electronically
active materials for light absorption and emission. The design space of HOIPs is extremely …
active materials for light absorption and emission. The design space of HOIPs is extremely …
Large scale and linear scaling DFT with the CONQUEST code
A Nakata, JS Baker, SY Mujahed… - The Journal of …, 2020 - pubs.aip.org
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 …
theory code, conquest, which shows excellent parallel scaling and can be applied to …