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The “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