DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Published July 5, 2023 | Version 23.1

Software Open

Added

Non-adiabatic coupling vectors for linear response calculations
Hellmann-Feynman testing for the xTB hamiltonian dipoles
Born charges and derivatives can now be calculated for a subset of the desired atoms (similar to the Hessian).

Changed

Binary output is done using stream I/O to enable processing of those files in Python or C. The BinaryAccessTypes option can be used to restore the old (compiler dependent) sequential I/O.

Fixed

Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.

Notes

When publishing results obtained with DFTB+, please cite it using the metadata from 'preferred-citation'.

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