The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
Abstract
We demonstrate that a video gaming machine containing two consumer graphical cards can outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in Hartree-Fock energy + gradient calculations. Such performance makes it possible to run large scale Hartree-Fock and Density Functional Theory calculations, which typically require hundreds of traditional processor cores, on a single workstation. Benchmark Born-Oppenheimer molecular dynamics simulations are performed on two molecular systems using the 3-21G basis set - a hydronium ion solvated by 30 waters (94 atoms, 405 basis functions) and an aspartic acid molecule solvated by 147 waters (457 atoms, 2014 basis functions). Our GPU implementation can perform 27 ps/day and 0.7 ps/day of ab initio molecular dynamics simulation on a single desktop computer for these systems.
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Cites
VMD: visual molecular dynamics
Humphrey, W., Dalke, A., & Schulten, K. (1996) · Journal of Molecular Graphics · doi:10.1016/0263-7855(96)00018-5 · Cited by 66,952
Cited by
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Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Janet, J. P., & Kulik, H. J. (2017) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.7b08750 · Cited by 289
Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver
Parrish, R. M., Hohenstein, E. G., McMahon, P. L., & Martínez, T. J. (2019) · Physical Review Letters · doi:10.1103/physrevlett.122.230401 · Cited by 282
Self-citationJanet, J. P., Ramesh, S., Duan, C., & Kulik, H. J. (2020) · ACS Central Science · doi:10.1021/acscentsci.0c00026 · Cited by 200
Janet, J. P., Chan, L., & Kulik, H. J. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00170 · Cited by 200
Predicting electronic structure properties of transition metal complexes with neural networks
Janet, J. P., & Kulik, H. J. (2017) · Chemical Science · doi:10.1039/c7sc01247k · Cited by 199
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
Nandy, A., Duan, C., Janet, J. P., Gugler, S., & Kulik, H. J. (2018) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.8b04015 · Cited by 161
Janet, J. P., Liu, F., Nandy, A., Duan, C., Yang, T., Lin, S., & Kulik, H. J. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b00109 · Cited by 114
Nandy, A., Zhu, J., Janet, J. P., Duan, C., Getman, R. B., & Kulik, H. J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b02165 · Cited by 91
Duan, C., Janet, J. P., Liu, F., Nandy, A., & Kulik, H. J. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00057 · Cited by 87
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Taylor, M. G., Yang, T., Lin, S., Nandy, A., Janet, J. P., Duan, C., & Kulik, H. J. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c01458 · Cited by 81
Liu, F., Duan, C., & Kulik, H. J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02288 · Cited by 58
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
Janet, J. P., Gani, T. Z. H., Steeves, A. H., Ioannidis, E. I., & Kulik, H. J. (2017) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.7b00808 · Cited by 56
Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
Malone, F. D., Parrish, R. M., Welden, A. R., Fox, T., Degroote, M., Kyoseva, E., Moll, N., Santagati, R., & Streif, M. (2022) · Chemical Science · doi:10.1039/d1sc05691c · Cited by 48
Enumeration of de novo inorganic complexes for chemical discovery and machine learning
Gugler, S., Janet, J. P., & Kulik, H. J. (2020) · Molecular Systems Design & Engineering · doi:10.1039/c9me00069k · Cited by 43
Villard, J., Kılıç, M., & Rothlisberger, U. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c01078 · Cited by 19
Nemati, M., Farajzadeh, M. A., Altunay, N., Tuzen, M., Kaya, S., Maslov, M. M., & Afshar Mogaddam, M. R. (2023) · Journal of Molecular Structure · doi:10.1016/j.molstruc.2023.135172 · Cited by 11
Metadata
- Authors
- Ufimtsev, I. S., & Martinez, T. J.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-08-25
- Volume
- 5
- Issue
- 10
- Pages
- 2619-2628
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2074974429
- Cited by
- 916
- References
- 1
- FWCI
- 11.15
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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