Published January 4, 2025 | Version v0.7.6
Software Open

DFTK: The Density-functional toolkit

Creators

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

Description

DFTK v0.7.6

Diff since v0.7.5

Merged pull requests:

  • Move from IterativeSolvers to KrylovKit (#1043) (@mfherbst)
  • Automatically use rcut from PseudoFamily when possible (#1044) (@Technici4n)
  • Calculator calls interpolate for near-matching density (#1045) (@mfherbst)
  • Add phonon example (#1046) (@mfherbst)

Closed issues:

  • Phonon example (#1040)

Notes

Cite this paper whenever you use DFTK.

Files

JuliaMolSim/DFTK.jl-v0.7.6.zip

Files (2.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/JuliaMolSim/DFTK.jl/tree/v0.7.6 (URL)

Software

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