JOSS Papers: density-functional theory

Published Papers

published Published 5 months ago

Simple DFT-D3: Library first implementation of the D3 dispersion correction

Fortran Meson Python

10.21105/joss.07169

published Published 6 months ago

ASIMTools: A lightweight framework for scalable and reproducible atomic simulations

Python

10.21105/joss.07085

published Published about 1 year ago

PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles

Python

10.21105/joss.05999

published Published over 1 year ago

easyunfold: A Python package for unfolding electronic band structures

Python

10.21105/joss.05974

published Published over 2 years ago

pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations

Python

10.21105/joss.04459

published Published about 3 years ago

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Python

10.21105/joss.04014

published Published over 3 years ago

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

Python

10.21105/joss.03458

published Published almost 4 years ago

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility

Fortran Awk

10.21105/joss.02838

published Published over 4 years ago

GIMS: Graphical Interface for Materials Simulations

Python JavaScript

10.21105/joss.02767

published Published over 4 years ago

matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

Python

10.21105/joss.02563

Displaying papers 1 - 10 of 13 in total

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