Citation

Please cite QUICK-24.03 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-24.03 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).

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).

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).

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).

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).

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).

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).

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.

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).

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