Researcher Portfolio
Dr. Pandi, Amir
Cellular Operating Systems, Department of Biochemistry and Synthetic Metabolism, Max Planck Institute for Terrestrial Microbiology, Max Planck Society, Understanding and Building Metabolism, Department of Biochemistry and Synthetic Metabolism, Max Planck Institute for Terrestrial Microbiology, Max Planck Society
Researcher Profile
Position: Staff Scientist (Understanding and Building Metabolism, Department of Biochemistry and Synthetic Metabolism, Max Planck Institute for Terrestrial Microbiology, Max Planck Society)
Position: Staff Scientist (Cellular Operating Systems, Department of Biochemistry and Synthetic Metabolism, Max Planck Institute for Terrestrial Microbiology, Max Planck Society)
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons264327
Publications
: Neese, F., Colinet, P., DeSouza, B., Helmich-Paris, B., Wennmohs, F., & Becker, U. (2025). The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting. The Journal of Physical Chemistry A, 129(10), 2618-2637. doi:10.1021/acs.jpca.4c07415. [PubMan] : Lechner, M. H., Papadopoulos, A., Sivalingam, K., Auer, A. A., Koslowski, A., Becker, U., Wennmohs, F., & Neese, F. (2024). Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics, 26(21), 15205-15220. doi:10.1039/D4CP00444B. [PubMan] : Guo, Y., Pavošević, F., Sivalingam, K., Becker, U., Valeev, E. F., & Neese, F. (2023). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics, 158(12): 124120. doi:10.1063/5.0144260. [PubMan] : Garcia-Ratés, M., Becker, U., & Neese, F. (2021). Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry, 42(27), 1959-1973. doi:10.1002/jcc.26726. [PubMan] : Ásgeirsson, V., Birgisson, B. O., Bjornsson, R., Becker, U., Neese, F., Riplinger, C., & Jónsson, H. (2021). Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation, 17(8), 4929-4945. doi:10.1021/acs.jctc.1c00462. [PubMan] : Asgeirsson, V., Birgisson, B. O., Bjornsson, R., Becker, U., Neese, F., Riplinger, C., & Jonsson, H. (2021). Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation, 17(8), 4929-4945. doi:10.1021/acs.jctc.1c00462. [PubMan] : Neese, F., Wennmohs, F., Becker, U., & Riplinger, C. (2020). The ORCA quantum chemistry program package. The Journal of Chemical Physics, 152(22): 224108. doi:10.1063/5.0004608. [PubMan] : Guo, Y., Riplinger, C., Liakos, D. G., Becker, U., Saitow, M., & Neese, F. (2020). Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]. The Journal of Chemical Physics, 152(2): 024116. doi:10.1063/1.5127550. [PubMan] : Guo, Y., Becker, U., & Neese, F. (2018). Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics, 148(12): 124117. doi:10.1063/1.5021898. [PubMan] : Guo, Y., Riplinger, C., Becker, U., Liakos, D. G., Minenkov, Y., Cavallo, L., & Neese, F. (2018). Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148(1): 011101. doi:10.1063/1.5011798. [PubMan] : Guo, Y., Riplinger, C., Becker, U., Liakos, D. G., Minenkov, Y., Cavallo, L., & Neese, F. (2018). Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148(1): 011101, pp. 011101-1-011101-5. doi:10.1063/1.5011798. [PubMan] : Sparta, M., Retegan, M., Pinski, P., Riplinger, C., Becker, U., & Neese, F. (2017). Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation, 13(7), 3198-3207. doi:10.1021/acs.jctc.7b00260. [PubMan] : Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017). A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics, 146(16): 164105. doi:10.1063/1.4981521. [PubMan] : Riplinger, C., Pinski, P., Becker, U., Valeev, E. F., & Neese, F. (2016). Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics, 144(2): 024109. doi:10.1063/1.4939030. [PubMan] : Bykov, D., Petrenko, T., Izsák, R., Kossmann, S., Becker, U., Valeev, E., & Neese, F. (2015). Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics, 113(13-14), 1961-1977. doi:10.1080/00268976.2015.1025114. [PubMan] : Neese, F., Wennmohs, F., Hansen, A., & Becker, U. (2009). Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics, 356(1-3), 98-109. doi:10.1016/j.chemphys.2008.10.036. [PubMan]