Researcher Portfolio
Betzenbichler, M.
Plasma Edge and Wall (E2M), Max Planck Institute for Plasma Physics, Max Planck Society
Researcher Profile
Position: Plasma Edge and Wall (E2M), Max Planck Institute for Plasma Physics, Max Planck Society
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons130807
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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]