Publications of Ute Becker

Neese, F.; Colinet, P.; DeSouza, B.; Helmich-Paris, B.; Wennmohs, F.; Becker, U. The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or Without Density Fitting. The Journal of Physical Chemistry A 2025, 129, 2618–2637.

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 2024, 26, 15205–15220.

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 2023, 158, 124120.

Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit Solvation in Domain Based Pair Natural Orbital Coupled Cluster (DLPNO-CCSD) Theory. Journal of Computational Chemistry 2021, 42, 1959–1973.

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 2021, 17, 4929–4945.

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA Quantum Chemistry Program Package. The Journal of Chemical Physics 2020, 152, 224108.

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 2020, 152, 024116.

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 2018, 148, 124117.

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 2018, 148, 011101.

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 2017, 13, 3198–3207.

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 2017, 146, 164105.

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 2016, 144, 024109.

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 2015, 113, 1961–1977.

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 2009, 356, 98–109.