High-performance GPU-accelerated evaluation of electron repulsion integrals

References

• Japan Captures TOP500 Crown with Arm-Powered Supercomputer | TOP500 (2021).
   Google Scholar
• K. Yasuda, J. Comput. Chem. 29, 334 (2008).
   PubMed Web of Science ®Google Scholar
• K. Yasuda and H. Maruoka, Int. J. Quantum Chem. 114, 543 (2014).
   Web of Science ®Google Scholar
• I.S. Ufimtsev and T.J. Martínez, J. Chem. Theory Comput. 4, 222 (2008).
   PubMed Web of Science ®Google Scholar
• I.S. Ufimtsev and T.J. Martinez, J. Chem. Theory Comput. 5, 1004 (2009).
   PubMed Web of Science ®Google Scholar
• I.S. Ufimtsev and T.J. Martinez, J. Chem. Theory Comput. 5, 2619 (2009).
   PubMed Web of Science ®Google Scholar
• N. Luehr, I.S. Ufimtsev and T.J. Martínez, J. Chem. Theory Comput. 7, 949 (2011).
   PubMed Web of Science ®Google Scholar
• T.J. Martinez, PetaChem (2022).
   Google Scholar
• A. Asadchev, V. Allada, J. Felder, B.M. Bode, M.S. Gordon and T.L. Windus, J. Chem. Theory Comput. 6, 696 (2010).
   PubMed Web of Science ®Google Scholar
• A. Asadchev and M.S. Gordon, Comput. Phys. Commun. 183, 1563 (2012).
   Web of Science ®Google Scholar
• A. Asadchev and M.S. Gordon, J. Chem. Theory Comput. 8, 4166 (2012).
   PubMed Web of Science ®Google Scholar
• G.M.J. Barca, J.L. Galvez-Vallejo, D.L. Poole, A.P. Rendell and M.S. Gordon, J. Chem. Theory Comput. 16, 7232 (2020).
   PubMed Web of Science ®Google Scholar
• G.M.J. Barca, M. Alkan, J.L. Galvez-Vallejo, D.L. Poole, A.P. Rendell and M.S. Gordon, J. Chem. Theory Comput. 17, 7486 (2021).
   PubMed Web of Science ®Google Scholar
• G.M.J. Barca, D.L. Poole, J.L.G. Vallejo, M. Alkan, C. Bertoni, A.P. Rendell and M.S. Gordon, SC20: International Conference for High Performance Computing, Networking, Storage and Analysis, 1–14 (2020).
   Google Scholar
• G.M.J. Barca, J.L.G. Vallejo, D.L. Poole, M. Alkan, R. Stocks, A.P. Rendell and M.S. Gordon, in Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (Association for Computing Machinery, New York, NY, USA, (2021).pp. 1–15.
   Google Scholar
• J. Kussmann and C. Ochsenfeld, J. Chem. Theory Comput. 13, 3153 (2017).
   PubMed Web of Science ®Google Scholar
• Y. Miao and K.M. Merz, J. Chem. Theory Comput. 9, 965–976 (2013).
   PubMed Web of Science ®Google Scholar
• M. Manathunga, C. Jin, V.W.D. Cruzeiro, Y. Miao, D. Mu, K. Arumugam, K. Keipert, H.M. Aktulga, K.M. Merz and A.W. Götz, J. Chem. Theory Comput. 17, 3955 (2021).
   PubMed Web of Science ®Google Scholar
• Á Rák and G. Cserey, Chem. Phys. Lett. 622, 92 (2015).
   Web of Science ®Google Scholar
• M. Manathuga, D. Mu, Y. Miao, X. He, K. Ayers, E. Brothers, A. Götz and K.M. Merz, QUICK-20.03 (University of California San Diego, Ca and Michigan State University, East Lansing, MI, (2020).
   Google Scholar
• G.M.J. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J.E. Deustua, D.G. Fedorov, J.R. Gour, A.O. Gunina, E. Guidez, T. Harville, S. Irle, J. Ivanic, K. Kowalski, S.S. Leang, H. Li, W. Li, J.J. Lutz, I. Magoulas, J. Mato, V. Mironov, H. Nakata, B.Q. Pham, P. Piecuch, D. Poole, S.R. Pruitt, A.P. Rendell, L.B. Roskop, K. Ruedenberg, T. Sattasathuchana, M.W. Schmidt, J. Shen, L. Slipchenko, M. Sosonkina, V. Sundriyal, A. Tiwari, J.L. Galvez Vallejo, B. Westheimer, M. Włoch, P. Xu, F. Zahariev and M.S. Gordon, J. Chem. Phys. 152, 154102 (2020).
   PubMed Web of Science ®Google Scholar
• M. Head-Gordon and J.A. Pople, J. Chem. Phys. 89, 5777 (1988).
   Web of Science ®Google Scholar
• A. Szabo and N.S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Publications, Mineola, N.Y, 1996).
   Google Scholar
• P.M.W. Gill, in Advances in Quantum Chemistry, edited by J.R. Sabin, M.C. Zerner (Academic Press, 1994). pp. 141–205.
   Google Scholar
• L.E. McMurchie and E.R. Davidson, J. Comput. Phys. 26, 218 (1978).
   Web of Science ®Google Scholar
• B.G. Johnson, P.M.W. Gill and J.A. Pople, Int. J. Quantum Chem. 40, 809 (1991).
   Web of Science ®Google Scholar
• J. Rys, M. Dupuis and H.F. King, J. Comput. Chem. 4, 154 (1983).
   Web of Science ®Google Scholar
• S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).
   Web of Science ®Google Scholar
• NVIDIA Developer (2011).
   Google Scholar
• M.J. Flynn, Proc. IEEE. 54, 1901 (1966).
   Web of Science ®Google Scholar
• D. Storti and M. Yurtoglu, CUDA for Engineers: An Introduction to High-Performance Parallel Computing (Addison-Wesley, New York, 2016).
   Google Scholar
• Wolfram Research, Inc, Mathematica (Wolfram Research, Inc, Champaign, IL, 2019).
   Google Scholar
• J. Zhang, J. Chem. Theory Comput. (2018).
   Google Scholar
• P.M.W. Gill, M. Head-Gordon and J.A. Pople, Int. J. Quantum Chem. 36, 269 (2009).
   Google Scholar
• A.V. Titov, I.S. Ufimtsev, N. Luehr, T.J. Martinez andJ. Chem, Theory Comput. 9, 213 (2013).
   PubMed Web of Science ®Google Scholar
• D. Datta, M.S. Gordon and J. Chem, Theory Comput. 17, 4799 (2021).
   PubMed Web of Science ®Google Scholar
• M.S. Gordon, G. Barca, S.S. Leang, D. Poole, A.P. Rendell, J.L. Galvez Vallejo and B. Westheimer, J. Phys. Chem. A. 124, 4557 (2020).
   PubMed Web of Science ®Google Scholar
• M.S. Gordon and T.L. Windus, Chem. Rev. 120, 9015 (2020).
   PubMed Web of Science ®Google Scholar