Publications

1. T.P.Straatsma, R.Broer, S.Faraji, and R.W.A.Havenith, “GronOR Nonorthogonal Configuration Interaction Calculations

at Exascale”, Annual Reports in Computational Chemistry, XIV, 77-91 (2018).

2. L. E. Aguilar Suarez and R. K. Kathir and E. Siagri and R. W. A. Havenith and S. Faraji, “Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach”, Advances in Quantum Chemistry 79, 263-287 (2019). 3. J. L. Ryerson, A. Zaykov, L. E. Aguilar Suarez, R. W. A. Havenith, B. R. Stepp, P. I. Dron, J. Kaleta, A. Akdag, S. J. Teat, T. F. Magnera, J. R. Miller, Z. Havlas, R. Broer, S. Faraji, J. Michl, and J. C. Johnson, “Structure and photophysics of indigoids for singlet fission: Cibalackrot”, J. Chem. Phys. 151, 184 903 (2019). 4. A. Zaykov, P. Felkel, E. A. Buchanan, M. Jovamovic, R. W. A. Havenith, R. K. Kathir, R. Broer, Z. Havlas, and J. Michl, “Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model”, J. Am. Chem. Soc. 141, 17 729–17 743 (2019). 5. L. Luo, T. P. Straatsma, L. E. Aguilar Suarez, R. Broer, D. Bykov, E. F. D’Azevedo, S. Faraji, K. C. Gottiparthi, C. de Graaf, J. A. Harris, R. W. A. Havenith, H. J. A. Jensen, W. Joubert, R. K. Kathir, J. Larkin, Y. Li, D. I. Lyakh, O. E. B. Messer, M. R. Norman, J. C. Oefelein, R. Sankaran, A. F. Tillack, A. L. Barnes, L. Visscher, J. C. Wells, and M. Wibowo, “Pre-exascale accelerated application development: the ORNL Summit experience, IBM J. Res. Dev., 64, 11:1- 21 (2020). 6. T. P. Straatsma, R. Broer, S. Faraji, R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C. de Graaf, “GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems”, Journal of Chemical Physics 152, 064111 (2020); https://doi.org/10.1063/1.5141358 7. R. K. Kathir, C. de Graaf, R. Broer, R. W. A. Havenith, “A reduced common molecular orbital basis for non-orthogonal configuration interaction”, J. Chem. Theory Comput, 16, 2941-2951 (2020). 8. A. Sanchez-Mansilla, C. Sousa, R. K. Kathir, T. P. Straatsma, and C. de Graaf, “On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments”, Phys. Chem. Chem. Phys. 2022, Advanced Article, https://doi.org/10.1039/D2CP00772J

GronOR

Publications

1. T.P.Straatsma, R.Broer, S.Faraji, and R.W.A.Havenith,

“GronOR Nonorthogonal Configuration Interaction

Calculations at Exascale”, Annual Reports in

Computational Chemistry, XIV, 77-91 (2018).

2. L. E. Aguilar Suarez and R. K. Kathir and E. Siagri and R. W. A. Havenith and S. Faraji, “Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach”, Advances in Quantum Chemistry 79, 263-287 (2019). 3. J. L. Ryerson, A. Zaykov, L. E. Aguilar Suarez, R. W. A. Havenith, B. R. Stepp, P. I. Dron, J. Kaleta, A. Akdag, S. J. Teat, T. F. Magnera, J. R. Miller, Z. Havlas, R. Broer, S. Faraji, J. Michl, and J. C. Johnson, “Structure and photophysics of indigoids for singlet fission: Cibalackrot”, J. Chem. Phys. 151, 184 903 (2019). 4. A. Zaykov, P. Felkel, E. A. Buchanan, M. Jovamovic, R. W. A. Havenith, R. K. Kathir, R. Broer, Z. Havlas, and J. Michl, “Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model”, J. Am. Chem. Soc. 141, 17 729–17 743 (2019). 5. L. Luo, T. P. Straatsma, L. E. Aguilar Suarez, R. Broer, D. Bykov, E. F. D’Azevedo, S. Faraji, K. C. Gottiparthi, C. de Graaf, J. A. Harris, R. W. A. Havenith, H. J. A. Jensen, W. Joubert, R. K. Kathir, J. Larkin, Y. Li, D. I. Lyakh, O. E. B. Messer, M. R. Norman, J. C. Oefelein, R. Sankaran, A. F. Tillack, A. L. Barnes, L. Visscher, J. C. Wells, and M. Wibowo, “Pre-exascale accelerated application development: the ORNL Summit experience, IBM J. Res. Dev., 64, 11:1-21 (2020). 6. T. P. Straatsma, R. Broer, S. Faraji, R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C. de Graaf, “GronOR: Massively Parallel and GPU-Accelerated Non- Orthogonal Configuration Interaction for Large Molecular Systems”, Journal of Chemical Physics 152, 064111 (2020); https://doi.org/10.1063/1.5141358 7. R. K. Kathir, C. de Graaf, R. Broer, R. W. A. Havenith, “A reduced common molecular orbital basis for non-orthogonal configuration nteraction”, J. Chem. Theory Comput, 16, 2941-2951 (2020).

GronOR

Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili