Publications

Articles and Refereed Conference Contributions

• 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, 2012. (DOI). Publication status: Epub ahead of print
• 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).
• 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 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).
• 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).
• 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).

Technical Reports and Preprints

• Stable difference methods for block-structured adaptive grids. Magnus Gustafsson, Anna Nissen, and Katharina Kormann. Technical report / Department of Information Technology, Uppsala University nr 2011-022, 2011. (External link).
• High order stable finite difference methods for the Schrödinger equation. Anna Nissen, Gunilla Kreiss, and Margot Gerritsen. Technical report / Department of Information Technology, Uppsala University nr 2011-014, 2011. (External link).

Conference Contributions

Talks

• A . Nissen, G. Kreiss, H. O. Karlsson: Numerical aspects of reactive scattering problems in quantum dynamics, BIT50, Lund, June 2010.
• M. Gustafsson, K. Kormann, S. Holmgren: Communication-efficient Krylov methods for exponential integration in quantum dynamics, PARA 2010, Reykjavík, June 2010.
• M. Gustafsson, K. Kormann, S. Holmgren: Parallel Lanczos-based exponential integrators for quantum dynamics, CMCIM 2010, Copper Mountain, April 2010.
• A. Nissen, H. O. Karlsson, G. Kreiss: A perfectly matched layer approach to a reactive scattering problem, Oslo, April 2010.
• K. Kormann, M. Gustafsson, S. Holmgren: Parallel Exponential Integrators for Quantum Dynamics, Oslo, April 2010.
• M. Gustafsson, S. Holmgren: Multicore-tailored implementation of s-step methods for high-dimensional PDEs, SIAM PP 2010, Seattle, February 2010.
• M. Gustafsson, S. Holmgren: Optimizing high-dimensional stencil operators for multicore processors, MCC 2009, Uppsala, November 2009.
• K. Kormann, S. Holmgren, H. O. Karlsson: Efficient solution of an optimal control problem in quantum chemistry, ENUMATH 2009, Uppsala, July 2009.
• K. Kormann, S. Holmgren, H. O. Karlsson: Global error control for the simulation of the time-dependent Schrödinger equation, ENUMATH 2009, Uppsala, July 2009.
• A. Nissen, G. Kreiss: An optimized perfectly matched layer for the Schrödinger equation, ENUMATH 2009, Uppsala, July 2009.
• M. Gustafsson, S. Holmgren: An implementation framework for solving high-dimensional PDEs on massively parallel computers, ENUMATH 2009, Uppsala, June 2009.
• A. Nissen, G. Kreiss: A perfectly matched layer for the Schrödinger equation, WAVES 2009, Pau, June 2009.
• K. Kormann, S. Holmgren, H. O. Karlsson: Global error control for the simulation of the time-dependent Schrödinger equation, SciCADE 2009, Beijing, May 2009.
• H. O. Karlsson, K. Kormann, A. Nissen: Time Propagation for the Schrödinger equation, SIAM CSE 2009, Miami, March 2009.

Posters

• E. Kieri, S. Holmgren, H. O. Karlsson: Time-adaptive scaling of the Hagedorn basis, Quantum Molecular Dynamics, Berkeley, January 2012.
• M. Gustafsson, A. Nissen, K. Kormann: High-Dimensional Adaptive Grids for Time-Dependent PDEs, SIAM CSE, Reno, March 2011.
• K. Kormann, E. Larsson: Radial bais function approximation for the time-dependent Schrödinger equation, Dolomites Research Week on Approximation, Alba di Canazei, September 2010.
• K. Kormann, S. Holmgren, H. O. Karlsson: Accurate time-propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian, ICQC, Helsinki, June 2009.
• K. Kormann, S. Holmgren, H. O. Karlsson: Sequential Convex Programming for Designing Laser Pulses, Summer School Basics on Quantum Control, Cargèse, August 2008.

Theses

• 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. (KÖP BOKEN / BUY THIS BOOK, 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, 2010. (External link).
• Numerical methods for quantum molecular dynamics. Katharina Kormann. Licentiate thesis, IT licentiate theses / Uppsala University, Department of Information Technology nr 2009-004, 2009. (External link).

• 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 M.Sc. 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-dimensionl 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)