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
-
The Chunks and Tasks Matrix Library
. In SoftwareX, volume 19, Elsevier, 2022. (DOI
, Fulltext
, External link
, 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
).
-
Ergo: An open-source program for linear-scaling electronic structure calculations
. In SoftwareX, volume 7, pp 107-111, 2018. (DOI
, Fulltext
).
-
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
).
-
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
).
-
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
).
-
Chunks and Tasks: A programming model for parallelization of dynamic algorithms
. In Parallel Computing, volume 40, pp 328-343, 2014. (DOI
).
-
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
).
-
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
).
-
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.