Publications of Benjamin Helmich-Paris

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.

Colinet, P.; Neese, F.; Helmich-Paris, B. Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. Journal of Computational Chemistry 2025, 46, e27532.

Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the Full Actinides Series. Physical Chemistry Chemical Physics 2024, 26, 21379–21394.

Helmich-Paris, B. A Trust-Region Augmented Hessian Implementation for State-Specific and State-Averaged CASSCF Wave Functions. The Journal of Chemical Physics 2022, 156, 204104.

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155, 104109.

Helmich-Paris, B. A Trust-Region Augmented Hessian Implementation for Restricted and Unrestricted Hartree–Fock and Kohn–Sham Methods. The Journal of Chemical Physics 2021, 154, 164104.

Helmich-Paris, B. Simulating X‐Ray Absorption Spectra with Complete Active Space Self‐Consistent Field Linear Response Methods. International Journal of Quantum Chemistry 2021, 121, e26559.

Saue, T.; Bast, R.; Pereira Gomes, A. S.; Jensen, H. J. A.; Visscher, L.; Aucar, I. A.; Di Remigio, R.; Dyall, K. G.; Eliav, E.; Fasshauer, E.; Fleig, T.; Halbert, L.; Hedegård, E. D.; Helmich-Paris, B.; Iliaš, M.; Jacob, C. R.; Knecht, S.; Laerdahl, J. K.; Vidal, M. L.; Nayak, M. N.; Olejniczak, M.; Haugaard Olsen, J. M.; Pernpointner, M.; Senjean, B.; Shee, A.; Sunaga, A.; van Stralen, J. N. P. The DIRAC Code for Relativistic Molecular Calculations. The Journal of Chemical Physics 2020, 152, 204104.

Balasubramani, S. G.; Chen, G. P.; Coriani, S.; Diedenhofen, M.; Frank, M. S.; Franzke, Y. J.; Furche, F.; Grotjahn, R.; Harding, M. E.; Hättig, C.; Hellweg, A.; Helmich-Paris, B.; Holzer, C.; Huniar, U.; Kaupp, M.; Marefat Khah, A.; Karbalaei Khani, S.; Müller, T.; Mack, F.; Nguyen, B. D.; Parker, S. M.; Perlt, E.; Rappoport, D.; Reiter, K.; Roy, S.; Rückert, M.; Schmitz, G.; Sierka, M.; Tapavicza, E.; Tew, D. P.; van Wüllen, C.; Voora, V. K.; Weigend, F.; Wodyński, A.; Yu, J. M. TURBOMOLE: Modular Program Suite for Ab Initio Quantum-Chemical and Condensed-Matter Simulations. The Journal of Chemical Physics 2020, 152, 184107.

Helmich-Paris, B. Benchmarks for Electronically Excited States with CASSCF Methods. Journal of Chemical Theory and Computation 2019, 15, 4170–4179.

Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A Perturbation-Based Super-CI Approach for the Orbital Optimization of a CASSCF Wave Function. Journal of Computational Chemistry 2019, 40, 1463–1470.

Helmich-Paris, B. CASSCF Linear Response Calculations for Large Open-Shell Molecules. The Journal of Chemical Physics 2019, 150, 174121.

Helmich-Paris, B.; Repisky, M.; Visscher, L. Relativistic Cholesky-Decomposed Density Matrix MP2. Chemical Physics 2019, 518, 38–46.

Viswanatha, C. B.; Helmich-Paris, B.; Hättig, C. Circularly Polarised Fluorescence and Phosphorescence Calculations on Organic Molecules Using the Approximate Coupled-Cluster Model CC2. Physical Chemistry Chemical Physics 2018, 20, 21051–21061.