Publications of Ute Becker

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F.: Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 26 (21), pp. 15205 - 15220 (2024)

Guo, Y.; Pavošević, F.; Sivalingam, K.; Becker, U.; Valeev, E. F.; Neese, F.: 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 (2023)

Garcia-Ratés, M.; Becker, U.; Neese, F.: Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry 42 (27), pp. 1959 - 1973 (2021)

Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jónsson, H.: Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 17 (8), pp. 4929 - 4945 (2021)

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.: The ORCA quantum chemistry program package. The Journal of Chemical Physics 152 (22), 224108 (2020)

Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F.: 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 (2020)

Guo, Y.; Becker, U.; Neese, F.: 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 (2018)

Guo, Y.; Riplinger, C.; Becker, U.; Liakos, D. G.; Minenkov, Y.; Cavallo, L.; Neese, F.: 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 (2018)

Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F.: Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 13 (7), pp. 3198 - 3207 (2017)

Saitow, M.; Becker, U.; Riplinger, C.; Valeev, E. F.; Neese, F.: 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 (2017)

Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F.: 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 (2016)

Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F.: 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), pp. 1961 - 1977 (2015)

Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U.: 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), pp. 98 - 109 (2009)