Comparison with other DFT-D3 implementations

This DFT-D3 reimplementation was created as a spin-off from the dftd4 and xtb project, to provide an easier to use API, improve the parallel performance and get a fast build of the DFT-D3 project. It is however not the only project providing an implementation of DFT-D3, many forks of the original reference implementation and some reimplementations are currently available.

A non-comprehensive list of DFT-D3 implementations is provided here:

repository	license	APIs	notes
dftd3	GPL-1.0	Fortran	reference implementation
dftd3/simple-dftd3	LGPL-3.0	Fortran, C, Python
dftd3/tad-dftd3	Apache-2.0	Python	torch
dftbplus/dftd3-lib	GPL-1.0	Fortran	patched fork (archived)
ehermes/ased3	LGPL-3.0	Python	f2py, ASE
pfnet-research/torch-dftd	MIT	Python	torch
cuanto/libdftd3	GPL-3.0	Fortran, Python	ctypes, pyscf
cresset-group/dftd3	GPL-1.0	Fortran	patched fork
loriab/dftd3	GPL-1.0	Fortran	patched fork, Windows
f3rmion/dftd3	GPL-1.0	Fortran	patched fork
bobbypaton/pydftd3	MIT	Python	Gaussian

Many more versions are probably around or redistributed in various quantum chemistry programs.

Users of this library

A list of projects currently using this DFT-D3 implementation is given here.

tblite: (since 0.1.0)

Light-weight tight-binding framework

DFTB+: (since 21.2)

General package for performing fast atomistic calculations.[1]

DFT-FE:

Real-space DFT calculations using Finite Elements.[2]

QCEngine: (since 0.24.0)

Quantum chemistry program executor and IO standardizer.[3]

Siesta: (since 5.0.0)

A first-principles materials simulation code using DFT.[4]

Psi4: (since 1.9.0)

Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python.[5]

PySCF:

Python-based Simulations of Chemistry Framework.[6]

Caracal:

Ring polymer molecular dynamics and rate constant calculations on black-box potential energy surfaces.[7]

Curcuma:

Simple small molecular docking and conformation filtering tool.

MLAtom: (since 3.11.0)

Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.[8]

FHI-aims: (since 240920)

All-electron electronic structure theory with numeric atom-centered orbitals.[9]

If your project is using s-dftd3 feel free to add your project to this list.

Literature

[1]

B. 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. J. Chem. Phys., 152(12):124101, 03 2020. URL: https://doi.org/10.1063/1.5143190, doi:10.1063/1.5143190.

[2]

Phani Motamarri, Sambit Das, Shiva Rudraraju, Krishnendu Ghosh, Denis Davydov, and Vikram Gavini. Dft-fe – a massively parallel adaptive finite-element code for large-scale density functional theory calculations. Computer Physics Communications, 246:106853, 2020. URL: https://www.sciencedirect.com/science/article/pii/S0010465519302309, doi:https://doi.org/10.1016/j.cpc.2019.07.016.

[3]

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, III Schaefer, Henry F., Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, and Lori A. Burns. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. J. Chem. Phys., 155(20):204801, 11 2021. URL: https://doi.org/10.1063/5.0059356, doi:10.1063/5.0059356.

[4]

Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera. Siesta: Recent developments and applications. J. Chem. Phys., 152(20):204108, 05 2020. URL: https://doi.org/10.1063/5.0005077, doi:10.1063/5.0005077.

[5]

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Susi Lehtola, Jonathon P. Misiewicz, Maximilian Scheurer, Robert A. Shaw, Jeffrey B. Schriber, Yi Xie, Zachary L. Glick, Dominic A. Sirianni, Joseph Senan O’Brien, Jonathan M. Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin P. Pritchard, Bernard R. Brooks, III Schaefer, Henry F., Alexander Yu. Sokolov, Konrad Patkowski, III DePrince, A. Eugene, Uğur Bozkaya, Rollin A. King, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, and C. David Sherrill. PSI4 1.4: Open-source software for high-throughput quantum chemistry. J. Chem. Phys., 152(18):184108, 05 2020. URL: https://doi.org/10.1063/5.0006002, doi:10.1063/5.0006002.

[6]

Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan. Recent developments in the PySCF program package. J. Chem. Phys., 153(2):024109, 07 2020. URL: https://doi.org/10.1063/5.0006074, doi:10.1063/5.0006074.

[7]

Julien Steffen. Caracal: a versatile ring polymer molecular dynamics simulation package. J. Chem. Theory Comput., 19(16):5334–5355, 2023. URL: https://doi.org/10.1021/acs.jctc.3c00568, doi:10.1021/acs.jctc.3c00568.

[8]

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, and Yanchi Ou. MLatom 3: a platform for machine learning-enhanced computational chemistry simulations and workflows. J. Chem. Theory Comput., 20(3):1193–1213, 2024. URL: https://doi.org/10.1021/acs.jctc.3c01203, doi:10.1021/acs.jctc.3c01203.

[9]

Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler. Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications, 180(11):2175–2196, 2009. URL: https://doi.org/10.1016/j.cpc.2009.06.022, doi:10.1016/j.cpc.2009.06.022.