@article{liu_exploiting_2019,
 abstract = {The conductor-like polarizable continuum model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in quantum chemistry. We have previously implemented C-PCM solvation for Hartree-Fock (HF) and density functional theory (DFT) on graphical processing units (GPUs), enabling the quantum mechanical treatment of large solvated biomolecules. Here, we first propose a GPU-based algorithm for the PCM conjugate gradient linear solver that greatly improves the performance for very large molecules. The overhead for PCM-related evaluations now consumes less than 15% of the total runtime for DFT calculations on large molecules. Second, we demonstrate that our algorithms tailored for ground state C-PCM are transferable to excited state properties. Using a single GPU, our method evaluates the analytic gradient of the linear response PCM time-dependent density functional theory energy up to 80× faster than a conventional central processing unit (CPU)-based implementation. In addition, our C-PCM algorithms are transferable to other methods that require electrostatic potential (ESP) evaluations. For example, we achieve speed-ups of up to 130× for restricted ESP-based atomic charge evaluations, when compared to CPU-based codes. We also summarize and compare the different PCM cavity discretization schemes used in some popular quantum chemistry packages as a reference for both users and developers.},
 author = {<NAME>, <NAME>. and Kulik, <NAME>. and Martínez, <NAME>.},
 copyright = {© 2018 Wiley Periodicals, Inc.},
 doi = {10.1002/qua.25760},
 file = {Accepted Version:/Users/asteeves/Zotero/storage/SFC9MPLD/Liu et al. - 2019 - Exploiting graphical processing units to enable qu.pdf:application/pdf;Snapshot:/Users/asteeves/Zotero/storage/LPFDW69N/qua.html:text/html},
 issn = {1097-461X},
 journal = {International Journal of Quantum Chemistry},
 keywords = {excited state, graphical processing unit, nonequilibrium solvation, polarizable continuum},
 language = {en},
 note = {_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25760},
 number = {1},
 pages = {e25760},
 title = {Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models},
 url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25760},
 urldate = {2021-06-20},
 volume = {119},
 year = {2019}
}

