dftbplus/dftbplus [DFTB+] : Release 17.1

Aradi, Bálint and Hourahine, Ben (2017) dftbplus/dftbplus [DFTB+] : Release 17.1. Zenodo.

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Abstract

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.