Research area
I work within the following projects:
- Numerical methods for Quantum Dynamics
- The Chunks and Tasks programming model for parallelization of dynamic, hierarchical algorithms
- Ergo
. An open program for large-scale electronic structure calculations, using linear scaling algorithms
Refereed publications
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The Chunks and Tasks Matrix Library. In SoftwareX, volume 19, Elsevier, 2022. (DOI, Fulltext, fulltext:print
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Localized inverse factorization. In IMA Journal of Numerical Analysis, volume 41, number 1, pp 729-763, 2021. (DOI, Fulltext, fulltext:print).
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Parallelization and scalability analysis of inverse factorization using the chunks and tasks programming model. In Parallel Computing, volume 89, pp 102548:1-12, 2019. (DOI).
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Ergo: An open-source program for linear-scaling electronic structure calculations. In SoftwareX, volume 7, pp 107-111, 2018. (DOI, Fulltext).
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On-the-fly computation of frontal orbitals in density matrix expansions. In Journal of Chemical Theory and Computation, volume 14, pp 139-153, 2018. (DOI).
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Parameterless stopping criteria for recursive density matrix expansions. In Journal of Chemical Theory and Computation, volume 12, pp 5788-5802, 2016. (DOI).
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Locality-aware parallel block-sparse matrix–matrix multiplication using the Chunks and Tasks programming model. In Parallel Computing, volume 57, pp 87-106, 2016. (DOI, fulltext:postprint).
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Canonical density matrix perturbation theory. In Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, volume 92, pp 063301:1-8, 2015. (DOI, fulltext:print).
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Chunks and Tasks: A programming model for parallelization of dynamic algorithms. In Parallel Computing, volume 40, pp 328-343, 2014. (DOI).
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Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules. In Journal of Physics: Condensed Matter, volume 24, pp 072202:1-7, 2012. (DOI).
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Methods for Hartree–Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage. In Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications, pp 263-300, Springer, Dordrecht, The Netherlands, 2011. (DOI).
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Assessment of density matrix methods for linear scaling electronic structure calculations. In Journal of Physics: Condensed Matter, volume 23, pp 075502:1-10, 2011. (DOI).
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Bringing about matrix sparsity in linear-scaling electronic structure calculations. In Journal of Computational Chemistry, volume 32, pp 1411-1423, 2011. (DOI).
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Kohn–Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage. In Journal of Chemical Theory and Computation, volume 7, pp 340-350, 2011. (DOI).
- Truncation of small matrix elements based on the Euclidean norm for blocked data structures. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. In Journal of Computational Chemistry, volume 30, pp 974-977, 2009.
- Automatic selection of integral thresholds by extrapolation in Coulomb and exchange matrix constructions. Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. In Journal of Chemical Theory and Computation, volume 5, pp 80-85, 2009.
- Hartree-Fock calculations with linearly scaling memory usage. Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. In Journal of Chemical Physics, volume 128, pp 184106, 2008.
- Density matrix purification with rigorous error control. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. In Journal of Chemical Physics, volume 128, pp 074106, 2008.
- Rotations of occupied invariant subspaces in self-consistent field calculations. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. In Journal of Mathematical Physics, volume 49, pp 032103, 2008.
- Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study. Laban Bondesson, Elias Rudberg, Yi Luo, and Pawel Salek. In Journal of Computational Chemistry, volume 29, pp 1725-1732, 2008.
- A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. In Journal of Computational Chemistry, volume 28, pp 2531-2537, 2007.
- A Linear Scaling Study of Solvent-Solute Interaction Energy of Drug Molecules in Aqua Solution. Laban Bondesson, Elias Rudberg, Yi Luo, and Pawel Salek. In Journal of Physical Chemistry B, volume 111, pp 10320-10328, 2007.
- Nonlocal Exchange Interaction Removes Half-Metallicity in Graphene Nanoribbons. Elias Rudberg, Pawel Salek, and Yi Luo. In Nano Letters, volume 7, pp 2211-2213, 2007.
- Sparse matrix algebra for quantum modeling of large systems. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. In Proceedings of PARA'06, Springer LNCS, volume 4699, pp 90-99, 2007.
- Efficient implementation of the fast multipole method. Elias Rudberg and Pawel Salek. In Journal of Chemical Physics, volume 125, pp 084106, 2006.
- Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study. Elias Rudberg, Pawel Salek, Zilvinas Rinkevicius, and Hans Ågren. In Journal of Chemical Theory and Computation, volume 2, pp 981-989, 2006.
- Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory. Elias Rudberg, Pawel Salek, Trygve Helgaker, and Hans Ågren. In Journal of Chemical Physics, volume 123, pp 184108, 2005.
- Computation of Franck-Condon factors for many-atom systems: simulated photoelectron spectra of formic acid isotopologues. Elias Rudberg and Tore Brinck. In Chemical Physics, volume 302, pp 217-228, 2004.