JOSS Papers: density functional theory

All Papers
3006
 Published Papers
2685
 Active Papers
321
published Published 8 months ago

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

Python
@savya10
10.21105/joss.05999
published Published 9 months ago

easyunfold: A Python package for unfolding electronic band structures

Python
@zhubonan
10.21105/joss.05974
published Published about 2 years ago

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

Python
@VHchavez
10.21105/joss.04459
published Published over 2 years ago

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

Python
@jstse
10.21105/joss.04014
published Published about 3 years 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 about 3 years ago

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

Fortran Awk
@Swetanshu
10.21105/joss.02838
published Published over 3 years ago

GIMS: Graphical Interface for Materials Simulations

Python JavaScript
@kokookster
10.21105/joss.02767
published Published almost 4 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 4 years ago

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

Python
@hema-ted
10.21105/joss.02160
published Published over 5 years ago

surfinpy: A Surface Phase Diagram Generator

Python
@symmy596
10.21105/joss.01210
Displaying papers 1 - 10 of 11 in total

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ISSN 2475-9066