dftbplus/dftbplus: Release 22.1
Authors/Creators
- Ben Hourahine1
- Bálint Aradi2
- Sebastian Ehlert3
- inseonglee
- Alessandro Pecchia
- Franco Bonafé4
- Jan Rezac5
- Jan Hermann6
- adrielDom
- Tammo van der Heide2
- thomas-niehaus
- Alex Buccheri7
- Julian J. Kranz8
- deshaym
- Tomáš Kubař
- Izaac Mitchell
- quitocam
- Helmut Wecke9
- Pibemanden
- steinmig
- Cristián G. Sánchez10
- Bálint Aradi
- Caterina Cevallos
- Eisuke Kawashima
- Martin Stoehr
- phildohmen
- Bingqing Cheng
- Charly Medrano2
- Chris Vitkun11
- Gabriele Penazzi
- 1. The University of Strathclyde
- 2. University of Bremen
- 3. @grimme-lab
- 4. Max-Planck-Gesellschaft
- 5. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences
- 6. FU Berlin
- 7. Humboldt-Universität zu Berlin
- 8. Institute of Physical Chemistry, Karlsruhe
- 9. Universität Bremen
- 10. ICB-CONICET and FCEN-UNCuyo
- 11. Vyunden Productions
Description
Real time electronic dynamics for xTB Hamiltonian
Real time electronic dynamics for range separated DFTB
Support for MPI-parallel GPU accelerated calculations via ELPA/ELSI library
(Optionally) rescale externally applied fields and dipole moments when implicit solvents are used
Enable lattice constraints in new geometry optimization driver
Dynamic polarizability and response kernel at finite frequencies
API call for CM5 charges
Numerical Hessian calculation can be split over multiple runs
PLUMED simulations may deliver due to an incompatible change in version 2.8.0 of the external PLUMED library slightly different results as before. See also the change log of PLUMED 2.8.
Allow electric fields in periodic systems even when interactions cross the sawtooth in the field
Allow printing of dipole moments, even in cases where the absolute value is ill-defined (charged systems or periodic cases), but its derivative may be meaningful.
Use the DFTB+ xyz writer for the modes program, removing the XMakemol output option.
Re-enable q=0 (sawtooth) electric fields for periodic/helical structures
incorrect atomic mass unit for xTB calculations
electronic temperature read for Green's function solver
MPI code for spin polarised metallic perturbation at q=0 for spin polarized molecules with processor groups
Files
dftbplus/dftbplus-22.1.zip
Files
(6.5 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/dftbplus/dftbplus/tree/22.1 (URL)