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The last 5 uploaded publications
An improved chain of spheres for exchange algorithm
Benjamin Helmich‐Paris, Bernardo de Souza, Frank Neese, Róbert Izsák (2021). An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics, 155(10), DOI: 10.1063/5.0058766.
Article169 days agoA perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich‐Paris, Celestino Angeli, Frank Neese (2019). A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry, 40(14), pp. 1463-1470, DOI: 10.1002/jcc.25801.
Article169 days agoThe “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting
Frank Neese, Pauline Colinet, Bernardo DeSouza, Benjamin Helmich‐Paris, Frank Wennmohs, Ute Becker (2025). The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting. The Journal of Physical Chemistry A, DOI: 10.1021/acs.jpca.4c07415.
Article169 days agoImproving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method
Pauline Colinet, Frank Neese, Benjamin Helmich‐Paris (2024). Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. Journal of Computational Chemistry, 46(1), DOI: 10.1002/jcc.27532.
Article169 days ago