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Published May 15, 2025 | Version v0.7.12
Software Open

DFTK: The Density-functional toolkit

Authors/Creators

  • 1. École Polytechnique Fédérale de Lausanne
  • 2. IMO, Université Paris-Saclay
  • 3. CERMICS, École des Ponts

Description

DFTK v0.7.12

Diff since v0.7.11

Merged pull requests:

  • GPU optimization of LOBPCG (#1068) (@abussy)
  • Update tutorial.jl (#1085) (@m-schwendt)
  • Fix occupation insulator (#1090) (@mfherbst)
  • CompatHelper: bump compat for DifferentiationInterface to 0.7, (keep existing compat) (#1091) (@github-actions[bot])
  • Add basic DFTK benchmarks (#1093) (@mfherbst)
  • Proposal for badly failing cases (#1094) (@mfherbst)

Closed issues:

  • Float instability of Fermi-level derivative of Chi0 for temperature & large band gap (#1089)

Notes

Cite this paper whenever you use DFTK.

Files

JuliaMolSim/DFTK.jl-v0.7.12.zip

Files (2.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/JuliaMolSim/DFTK.jl/tree/v0.7.12 (URL)

Software

Repository URL
https://github.com/JuliaMolSim/DFTK.jl