• Articles and Refereed Conference Contributions
• Theses
• Supervised MSc Theses and Project Reports

Articles and Refereed Conference Contributions

• Coupling of Gaussian beam and finite difference solvers for semiclassical Schrödinger equations. Emil Kieri, Gunilla Kreiss, and Olof Runborg. In Advances in Applied Mathematics and Mechanics, volume 7, pp 687-714, 2015. (DOI, fulltext:postprint).
• Stiff convergence of force-gradient operator splitting methods. Emil Kieri. In Applied Numerical Mathematics, volume 94, pp 33-45, 2015. (DOI, fulltext:postprint).
• Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics. Emanuel H. Rubensson and Anders M. N. Niklasson. In SIAM Journal on Scientific Computing, volume 36, pp B147-B170, 2014. (DOI, fulltext:postprint).
• Accelerated convergence for Schrödinger equations with non-smooth potentials. Emil Kieri. In BIT Numerical Mathematics, volume 54, pp 729-748, 2014. (DOI, fulltext:postprint).
• Chunks and Tasks: A programming model for parallelization of dynamic algorithms. Emanuel H. Rubensson and Elias Rudberg. In Parallel Computing, volume 40, pp 328-343, 2014. (DOI).
• A Galerkin radial basis function method for the Schrödinger equation. Katharina Kormann and Elisabeth Larsson. In SIAM Journal on Scientific Computing, volume 35, pp A2832-A2855, 2013. (DOI).
• High order stable finite difference methods for the Schrödinger equation. Anna Nissen, Gunilla Kreiss, and Margot Gerritsen. In Journal of Scientific Computing, volume 55, pp 173-199, 2013. (DOI).
• An adaptive pseudospectral method for wave packet dynamics. Emil Kieri, Sverker Holmgren, and Hans O. Karlsson. In Journal of Chemical Physics, volume 137, pp 044111:1-12, 2012. (DOI, fulltext:print).
• Stability at nonconforming grid interfaces for a high order discretization of the Schrödinger equation. Anna Nissen, Gunilla Kreiss, and Margot Gerritsen. In Journal of Scientific Computing, volume 53, pp 528-551, 2012. (DOI).
• Communication-efficient algorithms for numerical quantum dynamics. Magnus Gustafsson, Katharina Kormann, and Sverker Holmgren. In Applied Parallel and Scientific Computing: Part II, volume 7134 of Lecture Notes in Computer Science, pp 368-378, Springer-Verlag, Berlin, 2012. (DOI).
• Controlling errors in recursive Fermi–Dirac operator expansions with applications in electronic structure theory. Emanuel H. Rubensson. In SIAM Journal on Scientific Computing, volume 34, pp B1-B23, 2012. (DOI, fulltext:postprint).
• Comment on "On the optimal symmetric purification scheme of the one-particle density matrix" [Chem. Phys. Lett. 511 (2011) 159–160]. Emanuel H. Rubensson. In Chemical Physics Letters, volume 527, pp 84-85, 2012. (DOI).
• 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).
• Radial basis functions for the time-dependent Schrödinger equation. Katharina Kormann and Elisabeth Larsson. In Numerical Analysis and Applied Mathematics: ICNAAM 2011, volume 1389 of AIP Conference Proceedings, pp 1323-1326, American Institute of Physics (AIP), Melville, NY, 2011. (DOI).
• Nonmonotonic recursive polynomial expansions for linear scaling calculation of the density matrix. Emanuel H. Rubensson. In Journal of Chemical Theory and Computation, volume 7, pp 1233-1236, 2011. (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).
• Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian. Katharina Kormann, Sverker Holmgren, and Hans O. Karlsson. In Journal of Computational Science, volume 2, pp 178-187, 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).
• An optimized perfectly matched layer for the Schrödinger equation. Anna Nissen and Gunilla Kreiss. In Communications in Computational Physics, volume 9, pp 147-179, 2011. (DOI).
• Error control for simulations of a dissociative quantum system. Katharina Kormann and Anna Nissen. In Numerical Mathematics and Advanced Applications: 2009, pp 523-531, Springer-Verlag, Berlin, 2010. (DOI).
• An implementation framework for solving high-dimensional PDEs on massively parallel computers. Magnus Gustafsson and Sverker Holmgren. In Numerical Mathematics and Advanced Applications: 2009, pp 417-424, Springer-Verlag, Berlin, 2010. (DOI).
• Stable perfectly matched layers for the Schrödinger equations. Kenneth Duru and Gunilla Kreiss. In Numerical Mathematics and Advanced Applications: 2009, pp 287-295, Springer-Verlag, Berlin, 2010. (DOI).
• A perfectly matched layer applied to a reactive scattering problem. Anna Nissen, Hans O. Karlsson, and Gunilla Kreiss. In Journal of Chemical Physics, volume 133, pp 054306:1-11, 2010. (DOI).
• A Fourier-coefficient based solution of an optimal control problem in quantum chemistry. Katharina Kormann, Sverker Holmgren, and Hans O. Karlsson. In Journal of Optimization Theory and Applications, volume 147, pp 491-506, 2010. (DOI).
• Accurate time propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian. Katharina Kormann, Sverker Holmgren, and Hans O. Karlsson. In Journal of Chemical Physics, volume 128, pp 184101:1-11, 2008. (DOI).
• Time-marching methods for the time-dependent Schrödinger equation. Sverker Holmgren, Christer Peterson, and Hans Karlsson. In Proc. Int. Conference on Computational and Mathematical Methods in Science and Engineering: CMMSE-2004, pp 53-56, Uppsala University, Uppsala, Sweden, 2004.
• Cross correlation functions <em>C_nm</em>(<em>E</em>) via Lanczos algorithms without diagonalization. Hans O. Karlsson and Sverker Holmgren. In Journal of Chemical Physics, volume 117, pp 9116-9123, 2002. (DOI).
• Performance of PDE solvers on a self-optimizing NUMA architecture. Sverker Holmgren, Markus Nordén, Jarmo Rantakokko, and Dan Wallin. In Parallel Algorithms and Applications, volume 17, pp 285-299, 2002. (DOI).
• Performance of high-accuracy PDE solvers on a self-optimizing NUMA architecture. Sverker Holmgren and Dan Wallin. In Euro-Par 2001: Parallel Processing, volume 2150 of Lecture Notes in Computer Science, pp 602-610, Springer-Verlag, Berlin, 2001. (DOI).

Theses

• Numerical Quantum Dynamics. Emil Kieri. Licentiate thesis, IT licentiate theses / Uppsala University, Department of Information Technology nr 2013-005, Uppsala University, 2013. (fulltext).
• Efficient and Reliable Simulation of Quantum Molecular Dynamics. Katharina Kormann. Ph.D. thesis, Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology nr 970, Acta Universitatis Upsaliensis, Uppsala, 2012. (fulltext).
• Towards an adaptive solver for high-dimensional PDE problems on clusters of multicore processors. Magnus Gustafsson. Licentiate thesis, IT licentiate theses / Uppsala University, Department of Information Technology nr 2012-003, Uppsala University, 2012. (fulltext).
• High Order Finite Difference Methods with Artificial Boundary Treatment in Quantum Dynamics. Anna Nissen. Ph.D. thesis, Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology nr 864, Acta Universitatis Upsaliensis, Uppsala, 2011. (fulltext).
• Absorbing boundary techniques for the time-dependent Schrödinger equation. Anna Nissen. Licentiate thesis, IT licentiate theses / Uppsala University, Department of Information Technology nr 2010-001, Uppsala University, 2010. (fulltext).
• Numerical methods for quantum molecular dynamics. Katharina Kormann. Licentiate thesis, IT licentiate theses / Uppsala University, Department of Information Technology nr 2009-004, Uppsala University, 2009. (fulltext).

• Wave packet propagation on parallel computers. Åsa Petersson. Licentiate thesis, Division of Quantum Chemistry, Uppsala University, 2001. (Principal advisor: H. Karlsson, Co-advisor: S. Holmgren)

Supervised MSc Theses and Project Reports

• M. Gustafsson, A PDE-solver framework optimized for clusters of multicore processors, UPTEC Report F09 004, School of Engineering, Uppsala University, 2009. (Advisor: S. Holmgren)
• P. Harström, D. Kihlgren, M. Lundstedt, Parallel implementation of a simulation method for basic chemical reactions, Project Report, Division of Scientific Computing, Uppsala University, 2007. (Advisors: S. Holmgren and H. Karlsson)
• S. Dahlgren, H. Kling, and E. Lindblad, New Runge-Kutta algorithms for molecular dynamics, Project Report, Division of Scientific Computing, Uppsala University, 2004. (Advisors: S. Holmgren and D. Spångberg)
• Mattias Johansson, A comparison of two parallelized numerical schemes for solving the Schrödinger equation, UPTEC Report F03 086, School of Engineering, Uppsala University, 2003. (Advisor: S. Holmgren)
• Love Amcoff, Adaptive solution to the time-dependent Schrödinger equation using interpolating wavelets, UPTEC Report F03 035, School of Engineering, Uppsala University, 2003. (Advisor: C. Peterson)
• John Nygårds, An adaptive solution of the two-dimensional time dependent Schrödinger equation, UPTEC Report F00 008, School of Engineering, Uppsala University, 2000. (Advisor: S. Holmgren)
• Roger Svensson, The split-operator method for the time-dependent Schrödinger equation, M.Sc. thesis, Division of Scientific Computing, Uppsala University, 1999. (Advisor: S. Holmgren)
• Fredrik Nilsson, Numerical solution of the time-dependent Schrödinger equation, M.Sc. thesis, Division of Scientific Computing, Uppsala University, 1999. (Advisor: S. Holmgren)

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