Tarkennettu haku
[  buster  ] [  bullseye  ] [  bookworm  ] [  sid  ]
[ Source: elkcode  ]

Paketti: elk-lapw (8.4.30-1)

Links for elk-lapw

Screenshot

Debian-palvelut:

Imuroi lähdekoodipaketti elkcode:

Ylläpitäjät:

External Resources:

Samankaltaisia paketteja:

All-Electron Density-Functional Electronic Structure Code

Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include: 

 * FP-LAPW basis with local-orbitals
 * APW radial derivative matching to arbitrary orders at muffin-tin surface
   (super-LAPW, etc.)
 * Arbitrary number of local-orbitals allowed (all core states can be made
   valence for example)
 * Total energies resolved into components
 * Forces - including incomplete basis set (IBS) and core corrections work
   with spin-orbit coupling, non-collinear magnetism and LDA+U
 * LSDA, GGA and (potential-only) meta-GGA functionals available
 * LDA+U: fully localised limit (FLL), around mean field (AFM) and
   interpolation between the two; works with SOC, NCM and spin-spirals
 * Isolated molecules or periodic systems
 * Core states treated with the radial Dirac equation
 * Spin-orbit coupling (SOC) included in second-variational scheme
 * Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
 * Fixed spin-moment calculations (with SOC and NCM)
 * Time-dependent density functional theory (TDDFT) for linear optical
   response calculations
 * First-order optical response
 * Non-linear optical (NLO) second harmonic generation

Elk is parallelized via hybrid OpenMP/OpenMPI.

Muut pakettiin elk-lapw liittyvät paketit

  • depends
  • recommends
  • suggests
  • enhances

Imuroi elk-lapw

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri Paketin koko Koko asennettuna Tiedostot
arm64 4,076.5 kt8,288.0 kt [tiedostoluettelo]