.. include:: quick_docs_common.rst

Citation
========

**Please cite** |QUICK_VERSION| **as follows.**

  Manathunga, M.; O'Hearn, K. A.; Shajan, A.; Smith, J.; Miao, Y.; He, X.; Ayers, K;
  Brothers, E.; Götz, A. W.; Merz, K. M. |QUICK_VERSION| University of California San Diego, CA and Michigan State University, East Lansing, MI, 2024.

**If you perform density functional theory calculations** please cite:

  `Manathunga, M.; Miao, Y.; Mu, D.; Götz, A. W.; Merz, K. M. Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program. J. Chem. Theory Comput. 16, 4315–4326 (2020). <https://pubs.acs.org/doi/10.1021/acs.jctc.0c00290>`_

**If you use the GPU version** please also cite:
  
  `Manathunga, M.; Aktulga, H. M.; Götz, A. W.; Merz, K. M. Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. J. Chem. Inf. Model. 63, 711-717 (2023). <https://pubs.acs.org/doi/10.1021/acs.jcim.2c01505>`_

  `Miao, Y.; Merz, K. M. Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units. J. Chem. Theory Comput. 11, 1449–1462 (2015). <https://pubs.acs.org/doi/10.1021/ct500984t>`_

  `Miao, Y.; Merz, K. M. Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations. J. Chem. Theory Comput. 9, 965–976 (2013). <https://pubs.acs.org/doi/abs/10.1021/ct300754n>`_

**For multi-GPU calculations** please also cite:

  `Manathunga, M.; Jin, C; Cruzeiro, V. W. D.; Miao, Y.; Mu, D.; Arumugam, K.; Keipert, K.; Aktulga, H. M.; Merz, K. M.; Götz, A. W. Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program, J. Chem. Theory Comput. 17, 3955–3966 (2021). <https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00145>`_

**If you use QUICK in QM/MM simulations** please also cite:
  
  `Manathunga, M.; Aktulga, H. M.; Götz, A. W.; Merz, K. M. Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. J. Chem. Inf. Model. 63, 711-717 (2023). <https://pubs.acs.org/doi/10.1021/acs.jcim.2c01505>`_

  `Cruzeiro, V. W. D.; Manathunga, M.; Merz,K. M.; Götz, A. W. Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. J. Chem. Inf. Model. 61, 2109–2115 (2021) <https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00169>`_.

**Please also cite relevant third-party software.**
If you used Libxc (all DFT calculations except BLYP and B3LYP) please also cite:

  `Lehtola, S.; Steigemann, C.; Oliveira, M. J. T.; Marques, M. A. L. Recent developments in Libxc - A comprehensive library of functionals for density functional theory. Software X 2018, 7, 1 <http://dx.doi.org/10.1016/j.softx.2017.11.002>`_.

If you perform geometry optimization calculations using the DL-FIND optimizer (default since QUICK 22.03) please also cite:

  `Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations. J. Phys. Chem. A 113, 11856-11865 (2009). <https://pubs.acs.org/doi/10.1021/jp9028968>`_


*Last updated by Andy Goetz on 04/25/2024.*