263 lines
8.9 KiB
BibTeX
263 lines
8.9 KiB
BibTeX
@article{haidar_2015,
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author = {Haidar, Azzam and Dong, Tingxing and Luszczek, Piotr and Tomov, Stanimire and Dongarra, Jack},
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title = {{Batched matrix computations on hardware accelerators based on GPUs}},
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journal = {Int. J. High Perform. Comput. Appl.},
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volume = {29},
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number = {2},
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pages = {193--208},
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year = {2015},
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month = feb,
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issn = {1094-3420},
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publisher = {SAGE Publications Ltd STM},
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doi = {10.1177/1094342014567546}
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}
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@article{ma_2011,
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author = {Ma, Wenjing and Krishnamoorthy, Sriram and Villa, Oreste and Kowalski, Karol},
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title = {{GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems}},
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journal = {J. Chem. Theory Comput.},
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volume = {7},
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number = {5},
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pages = {1316--1327},
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year = {2011},
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month = may,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/ct1007247}
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}
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@article{springer_2018,
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author = {Springer, Paul and Bientinesi, Paolo},
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title = {{Design of a High-Performance GEMM-like Tensor{\textendash}Tensor Multiplication}},
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journal = {ACM Trans. Math. Software},
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volume = {44},
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number = {3},
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pages = {1--29},
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year = {2018},
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month = jan,
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issn = {0098-3500},
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publisher = {Association for Computing Machinery},
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doi = {10.1145/3157733}
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}
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@article{dinapoli_2014,
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author = {Di Napoli, Edoardo and Fabregat-Traver, Diego and Quintana-Ort{\'{\i}}, Gregorio and Bientinesi, Paolo},
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title = {{Towards an efficient use of the BLAS library for multilinear tensor contractions}},
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journal = {Appl. Math. Comput.},
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volume = {235},
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pages = {454--468},
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year = {2014},
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month = may,
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issn = {0096-3003},
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publisher = {Elsevier},
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doi = {10.1016/j.amc.2014.02.051}
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}
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@article{villa_2011,
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author = {Villa, M. and Senent, M. L. and Dominguez-Gomez, R. and Alvarez-Bajo, O. and Carvajal, M.},
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title = {{CCSD(T) Study of Dimethyl-Ether Infrared and Raman Spectra}},
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journal = {J. Phys. Chem. A},
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volume = {115},
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number = {46},
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pages = {13573--13580},
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year = {2011},
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month = nov,
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issn = {1089-5639},
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publisher = {American Chemical Society},
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doi = {10.1021/jp2062223}
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}
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i@article{watson_2016,
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author = {Watson, Peter D. and Yong, Hai-wang and Lapere, Kim M. L. and Kettner, Marcus and McKinley, Allan J. and Wild, Duncan A.},
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title = {{Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl{-}{$\cdots$}N2 complex}},
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journal = {Chem. Phys. Lett.},
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volume = {654},
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pages = {119--124},
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year = {2016},
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month = jun,
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issn = {0009-2614},
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publisher = {North-Holland},
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doi = {10.1016/j.cplett.2016.04.073}
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}
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@article{dontgen_2015,
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author = {D{\"{o}}ntgen, Malte and Przybylski-Freund, Marie-Dominique and Kr{\"{o}}ger, Leif C. and Kopp, Wassja A. and Ismail, Ahmed E. and Leonhard, Kai},
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title = {{Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations}},
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journal = {J. Chem. Theory Comput.},
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volume = {11},
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number = {6},
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pages = {2517--2524},
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year = {2015},
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month = jun,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.5b00201}
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}
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@article{zhang_2019,
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author = {Zhang, Igor Ying and Gr{\"{u}}neis, Andreas},
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title = {{Coupled Cluster Theory in Materials Science}},
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journal = {Front. Mater.},
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volume = {6},
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pages = {432749},
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year = {2019},
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month = jun,
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issn = {2296-8016},
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publisher = {Frontiers},
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doi = {10.3389/fmats.2019.00123}
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}
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@article{stanton_1997,
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author = {Stanton, John F.},
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title = {{Why CCSD(T) works: a different perspective}},
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journal = {Chem. Phys. Lett.},
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volume = {281},
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number = {1},
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pages = {130--134},
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year = {1997},
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issn = {0009-2614},
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publisher = {North-Holland},
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doi = {10.1016/S0009-2614(97)01144-5}
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}
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@article{castaneda_2012,
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author = {Casta{\~{n}}eda, Romina and Iuga, Cristina and {\'{A}}lvarez-Idaboy, J. Ra{\'{u}}l and Vivier-Bunge, Annik},
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title = {{Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions}},
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journal = {J. Mex. Chem. Soc.},
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volume = {56},
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number = {3},
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pages = {316--324},
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year = {2012},
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month = sep,
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issn = {1870-249X},
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publisher = {Sociedad Qu{\'{\i}}mica de M{\'{e}}xico A.C.},
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url = {https://www.scielo.org.mx/scielo.php?script=sci_arttext\&pid=S1870-249X2012000300014}
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}
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@article{du_2020,
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author = {Du, Benni and Zhang, Weichao},
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title = {{Theoretical Insight into the Reaction Mechanism and Kinetics for the Criegee Intermediate of anti-PhCHOO with SO2}},
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journal = {Molecules},
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volume = {25},
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number = {13},
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pages = {3041},
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year = {2020},
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month = jul,
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issn = {1420-3049},
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publisher = {Multidisciplinary Digital Publishing Institute},
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doi = {10.3390/molecules25133041}
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}
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@article{mallick_2020,
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author = {Mallick, Subhasish and Roy, Bonasree and Kumar, Pradeep},
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title = {{A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions}},
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journal = {Comput. Theor. Chem.},
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volume = {1187},
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pages = {112934},
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year = {2020},
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month = oct,
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issn = {2210-271X},
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publisher = {Elsevier},
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doi = {10.1016/j.comptc.2020.112934}
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}
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@article{vilarrubias_2020,
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author = {Pere Vilarrubias},
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title = {Electronic spectroscopy of some small anions containing S, N and O using CR-EOM-CCSD(T) method},
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journal = {Molecular Physics},
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volume = {118},
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number = {24},
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pages = {e1797915},
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year = {2020},
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publisher = {Taylor and Francis},
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doi = {10.1080/00268976.2020.1797915},
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URL = {https://doi.org/10.1080/00268976.2020.1797915},
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eprint = {https://doi.org/10.1080/00268976.2020.1797915}
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}
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@incollection{treibig_2010,
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author = {Treibig, Jan and Hager, Georg and Wellein, Gerhard},
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year = 2010,
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title = {{LIKWID: A Lightweight Performance-Oriented Tool Suite for x86 Multicore Environments}},
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booktitle = {{2010 39th International Conference on Parallel Processing Workshops}},
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journal = {Published in: 2010 39th International Conference on Parallel Processing Workshops},
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pages = {13--16},
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publisher = {IEEE},
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doi = {10.1109/ICPPW.2010.38}
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}
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@misc{nist_2022,
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title = {{Diatomic Spectral Database {$\vert$} NIST}},
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journal = {NIST},
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year = {2022},
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month = jan,
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note = {[Online; accessed 28. Mar. 2024]},
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url = {https://www.nist.gov/pml/diatomic-spectral-database}
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}
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@article{williams_2009,
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author = {Williams, Samuel and Waterman, Andrew and Patterson, David},
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title = {{Roofline: an insightful visual performance model for multicore architectures}},
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journal = {Commun. ACM},
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year = {2009},
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month = apr,
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issn = {0001-0782},
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publisher = {Association for Computing Machinery},
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doi = {10.1145/1498765.1498785}
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}
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@article{calore_2020,
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author = {Calore, Enrico and Gabbana, Alessandro and Schifano, Sebastiano Fabio and Tripiccione, Raffaele},
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title = {{ThunderX2 Performance and Energy-Efficiency for HPC Workloads}},
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journal = {Computation},
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volume = {8},
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number = {1},
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pages = {20},
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year = {2020},
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month = mar,
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issn = {2079-3197},
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publisher = {Multidisciplinary Digital Publishing Institute},
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doi = {10.3390/computation8010020}
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}
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@article{garniron_2019,
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author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'{e}}, Anthony and Paquier, Julien and Pradines, Barth{\'{e}}l{\'{e}}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'{e}}goire and Malrieu, Jean-Paul and V{\'{e}}ril, Micka{\"{e}}l and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois and Giner, Emmanuel and Scemama, Anthony},
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title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}},
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journal = {J. Chem. Theory Comput.},
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volume = {15},
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number = {6},
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pages = {3591--3609},
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year = {2019},
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month = jun,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.9b00176},
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note = {\url{https://archive.softwareheritage.org/swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/QuantumPackage/qp2;visit=swh:1:snp:1f9d307c45a14259eea8991c328065400029b975;anchor=swh:1:rev:c63b69e8dac8017d6415df602c5f7f5c02e35a2a;path=/src/ccsd/}}
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}
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@misc{form_w_abc,
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title = {Formation of the {$W$} tensor in Quantum Package},
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year = {2024},
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note = {\url{https://archive.softwareheritage.org/swh:1:cnt:12a71045f2333584fe7b499f1c70b5ff2dc4989c;origin=https://github.com/QuantumPackage/qp2;visit=swh:1:snp:1f9d307c45a14259eea8991c328065400029b975;anchor=swh:1:rev:c63b69e8dac8017d6415df602c5f7f5c02e35a2a;path=/src/ccsd/ccsd_t_space_orb_abc.irp.f;lines=233-395}}
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}
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@article{rendell_1991,
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author = {Rendell, Alistair P. and Lee, Timothy J. and Komornicki, Andrew},
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title = {{A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers}},
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doi = {10.1016/0009-2614(91)87003-T}
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}
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