Elias Rudberg – Researcher

Address:	Division of Scientific Computing Department of Information Technology Uppsala University Box 337 SE-751 05 Uppsala Sweden
Visit:	ITC building 2, floor 4, room 2440
Phone:	+46 18 - 471 1031
Fax:	+46 18 523049 +46 18 511925
Email:	Elias.Rudberg@it.uu.se

Research area

I work within the project Numerical methods for Quantum Dynamics.

Refereed publications

• Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules. Elias Rudberg. In Journal of Physics: Condensed Matter, volume 24, pp 072202:1-7, 2012. (DOI).
• Methods for Hartree–Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage. Emanuel H. Rubensson, Elias Rudberg, and Pawel Salek. 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. Elias Rudberg and Emanuel H. Rubensson. In Journal of Physics: Condensed Matter, volume 23, pp 075502:1-10, 2011. (DOI).
• Bringing about matrix sparsity in linear-scaling electronic structure calculations. Emanuel H. Rubensson and Elias Rudberg. 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. Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 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.