Software Technical Information

Name
elsi_rci_in_dftb+
Language
Fortran, C++.
Licence
BSD 3-clause license <https://opensource.org/licenses/BSD-3-Clause>`_
Documentation Tool
Doxygen
Application Documentation
ELSI-RCI USer Manual, DFTB+ Documentation
Relevant Training Material
Not currently available.
Software Module Developed by
ELSI-RCI Developers, DFTB+ Developers.

Integration of ELSI-RCI in DFTB+

DFTB+ is a software package for carrying out fast quantum mechanical atomistic calculations based on the Density Functional Tight Binding method. ELSI-RCI provides and enhances open-source software packages which solve mathematical equations related to the simulation of materials and molecules at the atomic scale.

Purpose of Module

Integrating the ELSI library into DFTB+ makes the the additional ELPA, OMM, PEXSI and NTPoly solvers available. These solvers are particularly useful for large scale systems.

Background Information

This module is developed in connection with the Extended Software Development Workshop “Integration of ESL modules into electronic-structure codes” held in Lausanne in February 2020.

An associated paper which includes a description of the ELSI integration is DFTB+ has also been published [DFTB].

[DFTB]
  1. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, and T. Frauenheim , “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” , The Journal of Chemical Physics 152, 124101 (2020) https://doi.org/10.1063/1.5143190

Building and Testing

ELSI support is available in the latest releases of DFTB+. Full installation and testing documentation is available in the Install.rst file of the DFTB+ release.

Specifically to enable the ELSI support, one would require the CMake option -DWITH_ELSI (and also -DWITH_PEXSI if the PEXSI solver is also to be supported).