JOSS Papers: density-functional theory

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2040
 Published Papers
1832
 Active Papers
208
published Published 3 months ago

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

Python
@VHchavez
10.21105/joss.04459
published Published 9 months ago

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

Python
@jstse
10.21105/joss.04014
published Published about 1 year ago

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

Python
@ml-evs
10.21105/joss.03458
published Published over 1 year ago

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

Fortran Awk
@Swetanshu
10.21105/joss.02838
published Published almost 2 years ago

GIMS: Graphical Interface for Materials Simulations

Python JavaScript
@kokookster
10.21105/joss.02767
published Published about 2 years ago

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

Python
@ml-evs
10.21105/joss.02563
published Published over 2 years ago

PyZFS: A Python package for first-principles calculations of zero-field splitting tensors

Python
@hema-ted
10.21105/joss.02160
published Published almost 4 years ago

surfinpy: A Surface Phase Diagram Generator

Python
@symmy596
10.21105/joss.01210
published Published over 4 years ago

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Python Roff
@ajjackson
10.21105/joss.00773
Displaying all 9 papers

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