StochasticTriples/Manuscript/stochastic_triples.bib

536 lines
19 KiB
BibTeX

@article{haidar_2015,
author = {Haidar, Azzam and Dong, Tingxing and Luszczek, Piotr and Tomov, Stanimire and Dongarra, Jack},
title = {{Batched matrix computations on hardware accelerators based on GPUs}},
journal = {Int. J. High Perform. Comput. Appl.},
volume = {29},
number = {2},
pages = {193--208},
year = {2015},
month = feb,
issn = {1094-3420},
publisher = {SAGE Publications Ltd STM},
doi = {10.1177/1094342014567546}
}
@article{ma_2011,
author = {Ma, Wenjing and Krishnamoorthy, Sriram and Villa, Oreste and Kowalski, Karol},
title = {{GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems}},
journal = {J. Chem. Theory Comput.},
volume = {7},
number = {5},
pages = {1316--1327},
year = {2011},
month = may,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/ct1007247}
}
@article{springer_2018,
author = {Springer, Paul and Bientinesi, Paolo},
title = {{Design of a High-Performance GEMM-like Tensor{\textendash}Tensor Multiplication}},
journal = {ACM Trans. Math. Software},
volume = {44},
number = {3},
pages = {1--29},
year = {2018},
month = jan,
issn = {0098-3500},
publisher = {Association for Computing Machinery},
doi = {10.1145/3157733}
}
@article{dinapoli_2014,
author = {Di Napoli, Edoardo and Fabregat-Traver, Diego and Quintana-Ort{\'{\i}}, Gregorio and Bientinesi, Paolo},
title = {{Towards an efficient use of the BLAS library for multilinear tensor contractions}},
journal = {Appl. Math. Comput.},
volume = {235},
pages = {454--468},
year = {2014},
month = may,
issn = {0096-3003},
publisher = {Elsevier},
doi = {10.1016/j.amc.2014.02.051}
}
@article{villa_2011,
author = {Villa, M. and Senent, M. L. and Dominguez-Gomez, R. and Alvarez-Bajo, O. and Carvajal, M.},
title = {{CCSD(T) Study of Dimethyl-Ether Infrared and Raman Spectra}},
journal = {J. Phys. Chem. A},
volume = {115},
number = {46},
pages = {13573--13580},
year = {2011},
month = nov,
issn = {1089-5639},
publisher = {American Chemical Society},
doi = {10.1021/jp2062223}
}
i@article{watson_2016,
author = {Watson, Peter D. and Yong, Hai-wang and Lapere, Kim M. L. and Kettner, Marcus and McKinley, Allan J. and Wild, Duncan A.},
title = {{Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl{-}{$\cdots$}N2 complex}},
journal = {Chem. Phys. Lett.},
volume = {654},
pages = {119--124},
year = {2016},
month = jun,
issn = {0009-2614},
publisher = {North-Holland},
doi = {10.1016/j.cplett.2016.04.073}
}
@article{dontgen_2015,
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},
title = {{Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations}},
journal = {J. Chem. Theory Comput.},
volume = {11},
number = {6},
pages = {2517--2524},
year = {2015},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.5b00201}
}
@article{zhang_2019,
author = {Zhang, Igor Ying and Gr{\"{u}}neis, Andreas},
title = {{Coupled Cluster Theory in Materials Science}},
journal = {Front. Mater.},
volume = {6},
pages = {432749},
year = {2019},
month = jun,
issn = {2296-8016},
publisher = {Frontiers},
doi = {10.3389/fmats.2019.00123}
}
@article{stanton_1997,
author = {Stanton, John F.},
title = {{Why CCSD(T) works: a different perspective}},
journal = {Chem. Phys. Lett.},
volume = {281},
number = {1},
pages = {130--134},
year = {1997},
month = dec,
issn = {0009-2614},
publisher = {North-Holland},
doi = {10.1016/S0009-2614(97)01144-5}
}
@article{castaneda_2012,
author = {Casta{\~{n}}eda, Romina and Iuga, Cristina and {\'{A}}lvarez-Idaboy, J. Ra{\'{u}}l and Vivier-Bunge, Annik},
title = {{Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions}},
journal = {J. Mex. Chem. Soc.},
volume = {56},
number = {3},
pages = {316--324},
year = {2012},
month = sep,
issn = {1870-249X},
publisher = {Sociedad Qu{\'{\i}}mica de M{\'{e}}xico A.C.},
url = {https://www.scielo.org.mx/scielo.php?script=sci_arttext\&pid=S1870-249X2012000300014}
}
@article{du_2020,
author = {Du, Benni and Zhang, Weichao},
title = {{Theoretical Insight into the Reaction Mechanism and Kinetics for the Criegee Intermediate of anti-PhCHOO with SO2}},
journal = {Molecules},
volume = {25},
number = {13},
pages = {3041},
year = {2020},
month = jul,
issn = {1420-3049},
publisher = {Multidisciplinary Digital Publishing Institute},
doi = {10.3390/molecules25133041}
}
@article{mallick_2020,
author = {Mallick, Subhasish and Roy, Bonasree and Kumar, Pradeep},
title = {{A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions}},
journal = {Comput. Theor. Chem.},
volume = {1187},
pages = {112934},
year = {2020},
month = oct,
issn = {2210-271X},
publisher = {Elsevier},
doi = {10.1016/j.comptc.2020.112934}
}
@article{vilarrubias_2020,
author = {Pere Vilarrubias},
title = {Electronic spectroscopy of some small anions containing S, N and O using CR-EOM-CCSD(T) method},
journal = {Molecular Physics},
volume = {118},
number = {24},
pages = {e1797915},
year = {2020},
publisher = {Taylor and Francis},
doi = {10.1080/00268976.2020.1797915},
URL = {https://doi.org/10.1080/00268976.2020.1797915},
eprint = {https://doi.org/10.1080/00268976.2020.1797915}
}
@incollection{treibig_2010,
author = {Treibig, Jan and Hager, Georg and Wellein, Gerhard},
year = 2010,
title = {{LIKWID: A Lightweight Performance-Oriented Tool Suite for x86 Multicore Environments}},
booktitle = {{2010 39th International Conference on Parallel Processing Workshops}},
journal = {Published in: 2010 39th International Conference on Parallel Processing Workshops},
pages = {13--16},
publisher = {IEEE},
doi = {10.1109/ICPPW.2010.38}
}
@misc{nist_2022,
title = {{Diatomic Spectral Database {$\vert$} NIST}},
journal = {NIST},
year = {2022},
month = jan,
note = {[Online; accessed 28. Mar. 2024]},
url = {https://www.nist.gov/pml/diatomic-spectral-database}
}
@article{williams_2009,
author = {Williams, Samuel and Waterman, Andrew and Patterson, David},
title = {{Roofline: an insightful visual performance model for multicore architectures}},
journal = {Commun. ACM},
volume = {52},
number = {4},
pages = {65--76},
year = {2009},
month = apr,
issn = {0001-0782},
publisher = {Association for Computing Machinery},
doi = {10.1145/1498765.1498785}
}
@article{calore_2020,
author = {Calore, Enrico and Gabbana, Alessandro and Schifano, Sebastiano Fabio and Tripiccione, Raffaele},
title = {{ThunderX2 Performance and Energy-Efficiency for HPC Workloads}},
journal = {Computation},
volume = {8},
number = {1},
pages = {20},
year = {2020},
month = mar,
issn = {2079-3197},
publisher = {Multidisciplinary Digital Publishing Institute},
doi = {10.3390/computation8010020}
}
@article{garniron_2019,
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},
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {6},
pages = {3591--3609},
year = {2019},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b00176},
note = {\url{
swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/QuantumPackage/qp2;visit=swh:1:snp:402c2c2b30ef63cfd75b7a985700bc794ff07859;anchor=swh:1:rev:0c8845f5f208e1c405a6aa5aba1ceb276ddbdcdf;path=/src/ccsd/}}
}
@misc{form_w_abc,
title = {Formation of the {$W$} tensor in Quantum Package},
year = {2024},
note = {\url{https://archive.softwareheritage.org/swh:1:cnt:12a71045f2333584fe7b499f1c70b5ff2dc4989c;origin=https://github.com/QuantumPackage/qp2;visit=swh:1:snp:402c2c2b30ef63cfd75b7a985700bc794ff07859;anchor=swh:1:rev:0c8845f5f208e1c405a6aa5aba1ceb276ddbdcdf;path=/src/ccsd/ccsd_t_space_orb_abc.irp.f;lines=233-395}}
}
@article{rendell_1991,
author = {Rendell, Alistair P. and Lee, Timothy J. and Komornicki, Andrew},
title = {{A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers}},
journal = {Chem. Phys. Lett.},
volume = {178},
number = {5},
pages = {462--470},
year = {1991},
month = apr,
issn = {0009-2614},
publisher = {North-Holland},
doi = {10.1016/0009-2614(91)87003-T}
}
@article{garniron_2017,
author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Caffarel, Michel},
title = {{Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}},
journal = {J. Chem. Phys.},
volume = {147},
number = {3},
year = {2017},
month = jul,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/1.4992127}
}
@article{ceperley_2024,
author = {Ceperley, David M. and Jensen, Scott and Yang, Yubo and Niu, Hongwei and Pierleoni, Carlo and Holzmann, Markus},
title = {{Training models using forces computed by stochastic electronic structure methods}},
journal = {Electron. Struct.},
volume = {6},
number = {1},
pages = {015011},
year = {2024},
month = mar,
issn = {2516-1075},
publisher = {IOP Publishing},
doi = {10.1088/2516-1075/ad2eb0}
}
@article{cizek_1966,
author = {{\ifmmode\check{C}\else\v{C}\fi}{\ifmmode\acute{\imath}\else\'{\i}\fi}{\ifmmode\check{z}\else\v{z}\fi}ek, Ji{\ifmmode\check{r}\else\v{r}\fi}{\ifmmode\acute{\imath}\else\'{\i}\fi}},
doi = {10.1063/1.1727484},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = dec,
number = {11},
pages = {4256--4266},
publisher = {American Institute of Physics},
title = {{On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell{-}Type Expansion Using Quantum{-}Field Theoretical Methods}},
volume = {45},
year = {1966},
bdsk-url-1 = {https://doi.org/10.1063/1.1727484}}
@incollection{cizek_1969,
address = {Chichester, England, UK},
author = {{\ifmmode\check{C}\else\v{C}\fi}{\ifmmode\acute{\imath}\else\'{\i}\fi}{\ifmmode\check{z}\else\v{z}\fi}ek, Ji{\ifmmode\check{r}\else\v{r}\fi}{\ifmmode\acute{\imath}\else\'{\i}\fi}},
booktitle = {{Advances in Chemical Physics}},
doi = {10.1002/9780470143599.ch2},
isbn = {978-0-47014359-9},
journal = {Wiley Online Library},
month = jan,
pages = {35--89},
publisher = {John Wiley {\&} Sons, Ltd},
title = {{On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules}},
year = {1969},
bdsk-url-1 = {https://doi.org/10.1002/9780470143599.ch2}}
@incollection{paldus_1992,
address = {Boston, MA, USA},
author = {Paldus, Josef},
booktitle = {{Methods in Computational Molecular Physics}},
doi = {10.1007/978-1-4615-7419-4_7},
journal = {SpringerLink},
pages = {99--194},
publisher = {Springer, Boston, MA},
title = {{Coupled Cluster Theory}},
year = {1992},
bdsk-url-1 = {https://doi.org/10.1007/978-1-4615-7419-4_7}}
@incollection{crawford_2000,
address = {Chichester, England, UK},
author = {Crawford, T. Daniel and Schaefer, Henry F.},
booktitle = {{Reviews in Computational Chemistry}},
doi = {10.1002/9780470125915.ch2},
isbn = {978-0-47012591-5},
journal = {Wiley Online Library},
month = jan,
pages = {33--136},
publisher = {John Wiley {\&} Sons, Ltd},
title = {{An Introduction to Coupled Cluster Theory for Computational Chemists}},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1002/9780470125915.ch2}}
@article{bartlett_2007,
author = {Bartlett, Rodney J. and Musia{\l}, Monika},
doi = {10.1103/RevModPhys.79.291},
issn = {1539-0756},
journal = {Rev. Mod. Phys.},
month = feb,
number = {1},
pages = {291--352},
publisher = {American Physical Society},
title = {{Coupled-cluster theory in quantum chemistry}},
volume = {79},
year = {2007},
bdsk-url-1 = {https://doi.org/10.1103/RevModPhys.79.291}}
@book{shavitt_2009,
address = {Cambridge, England, UK},
author = {Shavitt, Isaiah and Bartlett, Rodney J.},
doi = {10.1017/CBO9780511596834},
isbn = {978-0-52181832-2},
journal = {Cambridge Core},
month = aug,
publisher = {Cambridge University Press},
title = {{Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory}},
year = {2009},
bdsk-url-1 = {https://doi.org/10.1017/CBO9780511596834}}
@article{raghavachari_1989,
author = {Raghavachari, Krishnan and Trucks, Gary W. and Pople, John A. and Head-Gordon, Martin},
title = {{A fifth-order perturbation comparison of electron correlation theories}},
journal = {Chem. Phys. Lett.},
volume = {157},
number = {6},
pages = {479--483},
year = {1989},
month = may,
issn = {0009-2614},
publisher = {North-Holland},
doi = {10.1016/S0009-2614(89)87395-6}}
@article{gyevi_2020,
author = {Gyevi-Nagy, L{\ifmmode\acute{a}\else\'{a}\fi}szl{\ifmmode\acute{o}\else\'{o}\fi} and K{\ifmmode\acute{a}\else\'{a}\fi}llay, Mih{\ifmmode\acute{a}\else\'{a}\fi}ly and Nagy, P{\ifmmode\acute{e}\else\'{e}\fi}ter R.},
title = {{Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications}},
journal = {J. Chem. Theory Comput.},
volume = {2020},
number = {, 16},
pages = {,1},
year = {2020},
month = jan,
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b00957}}
@article{jiang_2023,
author = {Jiang, Andy and Turney, Justin M. and Henry F. Schaefer, Iii},
title = {{Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory}},
journal = {J. Chem. Theory Comput.},
volume = {2023},
number = {, 19},
pages = {,5},
year = {2023},
month = mar,
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.2c00996}}
@article{janowski_2008,
author = {Janowski, Tomasz and Pulay, Peter},
title = {{Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation}},
journal = {J. Chem. Theory Comput.},
volume = {4},
number = {10},
pages = {1585--1592},
year = {2008},
month = oct,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/ct800142f}}
@article{anisimov_2014,
author = {Anisimov, Victor M. and Bauer, Gregory H. and Chadalavada, Kalyana and Olson, Ryan M. and Glenski, Joseph W. and Kramer, William T. C. and Apr{\ifmmode\grave{a}\else\`{a}\fi}, Edoardo and Kowalski, Karol},
title = {{Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures}},
journal = {J. Chem. Theory Comput.},
volume = {10},
number = {10},
pages = {4307--4316},
year = {2014},
month = oct,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/ct500404c}}
@article{deumens_2011,
author = {Deumens, Erik and Lotrich, Victor F. and Perera, Ajith and Ponton, Mark J. and Sanders, Beverly A. and Bartlett, Rodney J.},
title = {{Software design of ACES III with the super instruction architecture}},
journal = {WIREs Comput. Mol. Sci.},
volume = {1},
number = {6},
pages = {895--901},
year = {2011},
month = nov,
issn = {1759-0876},
publisher = {John Wiley {\&} Sons, Ltd},
doi = {10.1002/wcms.77}}
@article{datta_2021,
author = {Datta, Dipayan and Gordon, Mark S.},
title = {{A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model}},
journal = {J. Chem. Theory Comput.},
volume = {17},
number = {8},
pages = {4799--4822},
year = {2021},
month = aug,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.1c00389}}
@article{gyevi_2021,
author = {Gyevi-Nagy, L{\ifmmode\acute{a}\else\'{a}\fi}szl{\ifmmode\acute{o}\else\'{o}\fi} and K{\ifmmode\acute{a}\else\'{a}\fi}llay, Mih{\ifmmode\acute{a}\else\'{a}\fi}ly and Nagy, P{\ifmmode\acute{e}\else\'{e}\fi}ter R.},
title = {{Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications}},
journal = {J. Chem. Theory Comput.},
volume = {17},
number = {2},
pages = {860--878},
year = {2021},
month = feb,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.0c01077}}
@article{deprince_2013,
author = {Deprince, A. Eugene Iii and Sherrill, C. David},
title = {{Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian}},
journal = {J. Chem. Theory Comput.},
volume = {9},
number = {6},
pages = {2687--2696},
year = {2013},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/ct400250u}}
@article{peng_2019,
author = {Peng, Chong and Calvin, Justus A. and Valeev, Edward F.},
title = {{Coupled-cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms}},
journal = {Int. J. Quantum Chem.},
volume = {119},
number = {12},
pages = {e25894},
year = {2019},
month = jun,
issn = {0020-7608},
publisher = {John Wiley {\&} Sons, Ltd},
doi = {10.1002/qua.25894}}
@article{shen_2019,
author = {Shen, Tonghao and Zhu, Zhenyu and Zhang, Igor Ying and Scheffler, Matthias},
title = {{Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {9},
pages = {4721--4734},
year = {2019},
month = sep,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.8b01294}}
@article{pitonak_2011,
author = {Pito{\ifmmode\check{n}\else\v{n}\fi}{\ifmmode\acute{a}\else\'{a}\fi}k, Michal and Aquilante, Francesco and Hobza, Pavel and Neogr{\ifmmode\acute{a}\else\'{a}\fi}dy, Pavel and Noga, Jozef and Urban, Miroslav},
title = {{Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals}},
journal = {Collect. Czech. Chem. Commun.},
volume = {76},
number = {6},
pages = {713--742},
year = {2011},
month = may,
issn = {1212-6950},
publisher = {Institute of Organic Chemistry and Biochemistry AS CR, v.v.i.},
doi = {10.1135/cccc2011048}}
@article{wang_2020,
author = {Wang, Zhifan and Guo, Minggang and Wang, Fan},
title = {{Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units}},
journal = {Phys. Chem. Chem. Phys.},
volume = {22},
number = {43},
pages = {25103--25111},
year = {2020},
publisher = {Royal Society of Chemistry},
doi = {10.1039/D0CP03800H}}