Ergo: An open-source program for linear-scaling electronic structure calculations
Rudberg, Elias, Rubensson, Emanuel H., Sałek, Paweł, Kruchinina, Anastasia
Published in SoftwareX (01.01.2018)
Published in SoftwareX (01.01.2018)
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Journal Article
The Chunks and Tasks Matrix Library
Rubensson, Emanuel H., Rudberg, Elias, Kruchinina, Anastasia, Artemov, Anton G.
Published in SoftwareX (01.07.2022)
Published in SoftwareX (01.07.2022)
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Journal Article
hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations
Rubensson, Emanuel H, Rudberg, Elias, Sałek, Paweł
Published in Journal of computational chemistry (01.12.2007)
Published in Journal of computational chemistry (01.12.2007)
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Journal Article
Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study
Bondesson, Laban, Rudberg, Elias, Luo, Yi, Słek, Paweł
Published in Journal of computational chemistry (01.08.2008)
Published in Journal of computational chemistry (01.08.2008)
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Journal Article
Parameterless Stopping Criteria for Recursive Density Matrix Expansions
Kruchinina, Anastasia, Rudberg, Elias, Rubensson, Emanuel H
Published in Journal of chemical theory and computation (13.12.2016)
Published in Journal of chemical theory and computation (13.12.2016)
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Journal Article
On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions
Kruchinina, Anastasia, Rudberg, Elias, Rubensson, Emanuel H
Published in Journal of chemical theory and computation (09.01.2018)
Published in Journal of chemical theory and computation (09.01.2018)
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Journal Article
Canonical density matrix perturbation theory
Niklasson, Anders M N, Cawkwell, M J, Rubensson, Emanuel H, Rudberg, Elias
Published in Physical review. E, Statistical, nonlinear, and soft matter physics (02.12.2015)
Published in Physical review. E, Statistical, nonlinear, and soft matter physics (02.12.2015)
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Journal Article
Density matrix purification with rigorous error control
Rubensson, Emanuel H, Rudberg, Elias, Sałek, Paweł
Published in The Journal of chemical physics (21.02.2008)
Published in The Journal of chemical physics (21.02.2008)
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Journal Article
Hartree-Fock calculations with linearly scaling memory usage
Rudberg, Elias, Rubensson, Emanuel H, Sałek, Paweł
Published in The Journal of chemical physics (14.05.2008)
Published in The Journal of chemical physics (14.05.2008)
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Journal Article