Hans Karlsson
Professor at Department of Information Technology; Division of Scientific Computing
- Telephone:
- +46 18 471 78 93
- Mobile phone:
- +46 70 167 92 87
- E-mail:
- hans.karlsson@it.uu.se
- Visiting address:
- Hus 10, Regementsvägen 10
- Postal address:
- Box 337
751 05 UPPSALA
- ORCID:
- 0000-0002-5366-4949
Short presentation
My research concerns developing and implementing efficient numerical methods to study the dynamics of quantum mechanical systems, especially the effect of ultra fast laser pulses.
In my teaching I strive to use realistic models and open data to illustrate course concepts.
I am involved in matters related to Open science and Open research data as well as e-infrastructure services on the national and international level through the EOSC Association, the Guild and SND as well as within Uppsala Univ
Keywords
- scientific computing
- femtochemistry
- quantum dynamics
Biography
- Professor in Theoretical Chemistry (2014) at the Department of Information Technology
- Distinguished University Teacher (2013)
- Director, Swedish National Infrastructure for Computing (2016-2021)
- Director, Uppsala Multidiciplinary Center for Advanced Computational Sciences (2011-2016)
- EOSC Association, General Assembly, Delegate for Uppsala University, (2022-)
- ESFRI SWG DIGIT (2021 - )
- Swedish National Data Service (SND), Chariman of the steering board (2024 - )
- The Guild Open Science Working Group, Steering board (2024 - )
Research
Current projects include the dynamics of molecular vibrations as well as of Heisenberg spin-chains, utilizing tools such as the DMRG and MCTDH methods.
A special interest is the use of heterogeneous supercomputers for solving quantum dynamical problems.

Publications
Recent publications
Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
Part of Physical Chemistry, Chemical Physics - PCCP, p. 8482-8488, 2023
- DOI for Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
- Download full text (pdf) of Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2021
- DOI for Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging
- Download full text (pdf) of Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Part of The Journal of Physical Chemistry Letters, p. 3790-3794, 2017
Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence
Part of Abstracts of Papers of the American Chemical Society, 2017
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Part of Journal of Chemical Theory and Computation, p. 2448-2457, 2017
All publications
Articles in journal
Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
Part of Physical Chemistry, Chemical Physics - PCCP, p. 8482-8488, 2023
- DOI for Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
- Download full text (pdf) of Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2021
- DOI for Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging
- Download full text (pdf) of Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Part of The Journal of Physical Chemistry Letters, p. 3790-3794, 2017
Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence
Part of Abstracts of Papers of the American Chemical Society, 2017
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Part of Journal of Chemical Theory and Computation, p. 2448-2457, 2017
Wave packet simulations of antiproton scattering on molecular hydrogen
Part of Journal of Physics B, 2015
Quantum dynamics simulations of model chemiluminescence systems
Part of Luminescence (Chichester, England Print), p. 67-67, 2014
Coherent wave packet dynamics in photo-excited Nal
Part of EPJ Web of Conferences, 2013
- DOI for Coherent wave packet dynamics in photo-excited Nal
- Download full text (pdf) of Coherent wave packet dynamics in photo-excited Nal
Part of Chemical Physics, p. 134-140, 2013
- DOI for Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction
- Download full text (pdf) of Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction
Part of CENTRAL EUROPEAN JOURNAL OF PHYSICS, p. 1038-1053, 2012
An adaptive pseudospectral method for wave packet dynamics
Part of Journal of Chemical Physics, 2012
- DOI for An adaptive pseudospectral method for wave packet dynamics
- Download full text (pdf) of An adaptive pseudospectral method for wave packet dynamics
Internal symmetry and selection rules in resonant inelastic soft x-ray scattering
Part of Journal of Physics B, p. 161002, 2011
Part of Physical Review Letters, 2011
Part of Journal of Computational Science, p. 178-187, 2011
Part of Journal of Physics B, p. 205102, 2011
Resonant Inelastic Scattering Spectra of Free Molecules with Vibrational Resolution
Part of Physical Review Letters, p. 193002, 2010
Strong-field photoionization of O2 at intermediate light intensity
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2010
- DOI for Strong-field photoionization of O2 at intermediate light intensity
- Download full text (pdf) of Strong-field photoionization of O2 at intermediate light intensity
A Fourier-coefficient based solution of an optimal control problem in quantum chemistry
Part of Journal of Optimization Theory and Applications, p. 491-506, 2010
A perfectly matched layer applied to a reactive scattering problem
Part of Journal of Chemical Physics, 2010
Part of Journal of Physics B, p. 125205, 2009
Molecular quantum wave-packet splitting and revivals in shared phase space
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2009
Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene
Part of Journal of Chemical Physics, 2008
Accurate time propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian
Part of Journal of Chemical Physics, 2008
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2008
Calculation of highly excited vibrational states using a Richardson-Leja-Davidson scheme
Part of Journal of Chemical Physics, 2007
Part of Journal of Physical Chemistry A, p. 10263-10268, 2007
Molecular quantum wavepacket revivals in coupled electronic states
Part of Chemical Physics Letters, p. 266-271, 2007
Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene
Part of Journal of Chemical Physics, p. 6502, 2004
Photodissociation of bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene
Part of Journal of Chemical Physics, p. 6502-6509, 2004
A study of the inner-valence ionization region in HCl and DCl
Part of Journal of Physics B, p. 1173-1183, 2004
Dynamical interference structures in fully coupled bound-bound state quantum wave-packet dynamics
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2004
Dynamical interference structures in fully coupled bound-bound state quantum wave-packet dynamics
Part of Physical Review A, 2004
A study of the inner-valence ionization region in HCl and DCl
Part of Journal of Physics B: At. Mol. Opt. Phys., p. 1173, 2004
Lanczos algorithms and cross correlation functions C-if(E)
Part of Journal of Theoretical and Computational Chemistry, p. 523-535, 2003
Lanczos algorithms and cross correlation functions
Part of Journal of Theoretical and Computatational Chemistry, p. 523, 2003
Cross correlation functions Cnm(E) via Lanczos algorithms without diagonalization
Part of Journal of Chemical Physics, p. 9116-9123, 2002
Properties of a discretized coherent state representation and the relation to Gabor analysis
Part of Journal of Physics A, p. 7787-7801, 2002
Nonadiabatic effects in the photoelectron spectra of HCl and DCl. II. Theory
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2002
Part of Phys Rev A, 2002
Nonadiabtic effects in the photoelectron spectra of HCl and DCl II: Theory
Part of Physical Review A, 2002
Correlation functions and thermal rate constants
Part of Journal of Physical Chemistry A, p. 2599-2603, 2001
Correlation functions and thermal rate constants
Part of Journal of Physical Chemistry A, p. 2599-2603, 2001
Part of European Physical Journal D, p. 207-212, 2000
Injection time in the metaloxide-molecule interface calculated within the tight-binding model
Part of JOURNAL OF PHYSICAL CHEMISTRY B, p. 8498-8502, 2000
Injection time in the metaloxide-molecule interface calculated within the tight-binding model
Part of Journal of Physical Chemistry B, p. 8498-8502, 2000
Vibrational wave packet dynamics in NaK: The A (1)Sigma(+) state
Part of Chemical Physics, p. 43-54, 1999
Exterior complex dilation for grid methods: Application to the cumulative reaction probability
Part of Journal of Chemical Physics, p. 3849-3853, 1998
Accurate resonances and effective absorption of flux using smooth exterior scaling
Part of Journal of Chemical Physics, p. 9366-9371, 1998
Density of states of alternant cyclic polyenes (CH)(N) by a direct Lanczos method
Part of International Journal of Quantum Chemistry, p. 719-728, 1997
Density of states of alternant cyclic polyenes (CH)(N) by a direct Lanczos method
Part of International Journal of Quantum Chemistry, p. 719-728, 1997
Theoretical calculation of photodetachment intensities for H3O-
Part of Journal of Chemical Physics, p. 5387-5396, 1996
Theoretical calculation of photodetachment intensities for H3O-
Part of Journal of Chemical Physics, p. 5387-5396, 1996
Part of Journal of Chemical Physics, p. 4914-4919, 1995
Part of Journal of Chemical Physics, p. 4914-4919, 1995
Part of Journal of Physics B, p. 1061-1072, 1994
Dynamics of hydrogenic wave packets in electric and magnetic fields
Part of Physical Review A. Atomic, Molecular, and Optical Physics, p. 3787-3792, 1994
Part of Journal of Physics B, p. 1061-1072, 1994
PERTURBED HYDROGENIC MANIFOLDS STUDIED BY THE RECURSIVE RESIDUE GENERATION METHOD
Part of Journal of Physics B, p. 5015-5028, 1992
Perturbed hydrogenic manifolds studied by the recursive residue generation method
Part of Journal of Physics B, p. 5015-5028, 1992
Collections (editor)
Uppsala University, 2008
Conference papers
Swedish eScience Education – a Graduate School in eScience
Part of Proc. 11th International Conference on e-Science, p. 31-35, 2015
Time-marching methods for the time-dependent Schrödinger equation
Part of Proc. Int. Conference on Computational and Mathematical Methods in Science and Engineering, p. 53-56, 2004