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Jun 27, 2014 - Julia
density-functional-theory
Here are 232 public repositories matching this topic...
Plane Wave basis DFT using GTH PseudoPotential
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Nov 25, 2015 - C++
Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria
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Jul 6, 2016 - Python
YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.
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Jul 9, 2016 - Shell
ISC17 SCC application (coding challenge) - miniDFT
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Jun 22, 2017 - Fortran
A matlab implementation of density functional theory, for demonstrative purpose
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Sep 23, 2017 - MATLAB
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Oct 3, 2017 - TeX
Orbital free density functional theory. Ain't no Kohn-Sham orbitals here.
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Nov 15, 2017 - Julia
Utility scripts for calculating optical properties using WIEN2k
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Dec 1, 2017 - Python
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Jan 7, 2018 - Python
A proof of concept restricted Hartree-Fock and DFT software for quantum chemistry
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Jan 16, 2018 - MATLAB
Code to output SDP file for use in RDM mechanics.
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Feb 12, 2018 - Mathematica
Post-processing scripts for VASP output files, with focus on gnuplot formats
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Mar 3, 2018 - Python
Hartree Fock solver
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Apr 1, 2018 - Jupyter Notebook
Atomic crystal structures for Julia
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Aug 15, 2018 - Julia
Hartree units and DFT quantities for easy multi-dispatch
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Aug 25, 2018 - Julia
High-throughput workflows and scripts for the Phases Research Lab with atomate
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Aug 27, 2018 - Python
Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.
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Oct 2, 2018 - Python
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