About QUICK QM Package

QUICK is a GPU enabled ab initio and density functional theory software capable of performing electronic structure calculations on general organic/biomolecular systems. It was initially developed by Ed Brothers. His work included the development of the Hartree-Fock and density functional theory energy and gradient calculations, geometry optimization routines, and Mulliken charge analysis. Afterward, Ken Ayers and Xiao He optimized the code. Yipu Miao implemented the GPU enabled ERI engine and laid the foundation for GPU enabled DFT calculations. Jamie Smith contributed the CMake build system. Vinícius Wilian D. Cruzeiro contributed to enable QM/MM simulations with AMBER. Timothy J. Giese contributed to enable long range interactions in QM/MM. Kris Keipert, Kamesh Arumugam, Kyle Jacobs, Stefan Maintz, Peng Wang, and Jonathan Lefman from NVIDIA provided useful suggestions on various technical aspects to improve the CUDA versions. Gina Sitaraman, Leopold Grinberg, Mahdieh Ghazimirsaeed, and Trinayan Baruah from AMD contributed by providing important suggestions to improve the performance of the HIP versions.

Madu Manathunga, Kurt A. O’Hearn, Akhil Shajan, Andy Götz, and Kennie Merz currently develop and maintain the code.

Contact: quick.merzlab@gmail.com


Last updated by Madu Manathunga on 11/21/2022.