Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer
Vila, Fernando D., Rehr, John J., Pathak, Himadri, Peng, Bo, Panyala, Ajay, Mutlu, Erdal, Bauman, Nicholas P., Kowalski, Karol
Published in The Journal of chemical physics (28.07.2022)
Published in The Journal of chemical physics (28.07.2022)
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Journal Article
TAMM: Tensor algebra for many-body methods
Mutlu, Erdal, Panyala, Ajay, Gawande, Nitin, Bagusetty, Abhishek, Glabe, Jeffrey, Kim, Jinsung, Kowalski, Karol, Bauman, Nicholas P., Peng, Bo, Pathak, Himadri, Brabec, Jiri, Krishnamoorthy, Sriram
Published in The Journal of chemical physics (14.07.2023)
Published in The Journal of chemical physics (14.07.2023)
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Journal Article
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure
Pathak, Himadri, Panyala, Ajay, Peng, Bo, Bauman, Nicholas P., Mutlu, Erdal, Rehr, John J., Vila, Fernando D., Kowalski, Karol
Published in Journal of chemical theory and computation (25.04.2023)
Published in Journal of chemical theory and computation (25.04.2023)
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Journal Article
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L
Published in Chemical reviews (28.04.2021)
Published in Chemical reviews (28.04.2021)
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A Perspective on Sustainable Computational Chemistry Software Development and Integration
Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders M. N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Published in Journal of chemical theory and computation (24.10.2023)
Published in Journal of chemical theory and computation (24.10.2023)
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Journal Article
Output nondeterminism detection for programming models combining dataflow with shared memory
Matar, Hassan Salehe, Mutlu, Erdal, Tasiran, Serdar, Unat, Didem
Published in Parallel computing (01.01.2018)
Published in Parallel computing (01.01.2018)
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Journal Article
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Published in Journal of chemical theory and computation (28.09.2023)
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Published in Journal of chemical theory and computation (28.09.2023)
Journal Article
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Published in Journal of chemical theory and computation (28.09.2023)
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Published in Journal of chemical theory and computation (28.09.2023)
Journal Article
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.
Published in Chemical reviews (31.03.2021)
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Published in Chemical reviews (31.03.2021)
Journal Article
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Jr., Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J. J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.
Published in Chemical reviews (31.03.2021)
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Published in Chemical reviews (31.03.2021)
Journal Article
TAMM: Tensor Algebra for Many-body Methods
Mutlu, Erdal, Panyala, Ajay, Gawande, Nitin, Bagusetty, Abhishek, Kim, Jinsung, Kowalski, Karol, Bauman, Nicholas, Peng, Bo, Brabec, Jiri, Krishnamoorthy, Sriram
Published in arXiv.org (10.07.2023)
Published in arXiv.org (10.07.2023)
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Paper
Journal Article
Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods Infrastructure
Pathak, Himadri, Panyala, Ajay, Peng, Bo, Bauman, Nicholas P, Mutlu, Erdal, Rehr, John J, Vila, Fernando D, Kowalski, Karol
Published in arXiv.org (10.01.2023)
Published in arXiv.org (10.01.2023)
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Paper
Journal Article
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer
Vila, Fernando D, Rehr, John J, Pathak, Himadri, Peng, Bo, Panyala, Ajay, Mutlu, Erdal, Bauman, Nicholas P, Kowalski, Karol
Published in arXiv.org (27.05.2022)
Published in arXiv.org (27.05.2022)
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Paper
Journal Article
COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry
Mutlu, Erdal, Tian, Ruiqin, Ren, Bin, Krishnamoorthy, Sriram, Gioiosa, Roberto, Pienaar, Jacques, Kestor, Gokcen
Published in arXiv.org (13.02.2021)
Published in arXiv.org (13.02.2021)
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