Hans Karlsson
Professor at Institutionen för informationsteknologi; Beräkningsvetenskap
- Telephone:
- +46 18 471 78 93
- Mobile phone:
- +46 70 167 92 87
- E-mail:
- hans.karlsson@it.uu.se
- Visiting address:
- Hus 10, Lägerhyddsvägen 1
- Postal address:
- Box 337
751 05 UPPSALA
- ORCID:
- 0000-0002-5366-4949
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Short presentation
My research concerns quantum mechanical modeling of chemical dynamics, including femtochemistry, photodissociation dynamics and reactive scattering, developing novel and efficient computational tools and techniques.
In my teaching I often use computer based tools to enhance the understanding of quantum mechanics in molecular and chemical physics.
At national and European level, I am involved in matters related to open science and open data as well as e-infrastructure services.
Keywords
- femtochemistry
- quantum dynamics
- scientific computing
Publications
Recent publications
- Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride (2023)
- Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging (2021)
- Dynamical Insights into the Decomposition of 1,2-Dioxetane (2017)
- How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? (2017)
- Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence (2017)
All publications
Articles
- Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride (2023)
- Resonant inelastic x-ray scattering at the N2 π*-resonance: Lifetime-vibrational interference, radiative electron rearrangement, and wave-function imaging (2021)
- Dynamical Insights into the Decomposition of 1,2-Dioxetane (2017)
- How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? (2017)
- Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence (2017)
- Wave packet simulations of antiproton scattering on molecular hydrogen (2015)
- Quantum dynamics simulations of model chemiluminescence systems (2014)
- Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction (2013)
- Coherent wave packet dynamics in photo-excited Nal (2013)
- An adaptive pseudospectral method for wave packet dynamics (2012)
- Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential (2012)
- Accelerating the convergence of the Lanczos algorithm by the use of a complex symmetric Cholesky factorization (2011)
- Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian (2011)
- Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen (2011)
- Internal symmetry and selection rules in resonant inelastic soft x-ray scattering (2011)
- Resonant Inelastic Scattering Spectra of Free Molecules with Vibrational Resolution (2010)
- Strong-field photoionization of O2 at intermediate light intensity (2010)
- A Fourier-coefficient based solution of an optimal control problem in quantum chemistry (2010)
- A perfectly matched layer applied to a reactive scattering problem (2010)
- Stability of the complex symmetric Lanczos algorithm for computing photodissociation cross sections using smooth exterior scaling or absorbing potentials. (2009)
- Molecular quantum wave-packet splitting and revivals in shared phase space (2009)
- Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene (2008)
- Accurate time propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian (2008)
- Quantum interference structures in trapped-ion dynamics beyond the Lamb-Dicke and rotating wave approximations (2008)
- Reduced-order modeling, error estimation, and the role of the start-vector (2007)
- Calculation of highly excited vibrational states using a Richardson-Leja-Davidson scheme (2007)
- Molecular quantum wavepacket revivals in coupled electronic states (2007)
- A study of the inner-valence ionization region in HCl and DCl (2004)
- A study of the inner-valence ionization region in HCl and DCl (2004)
- Dynamical interference structures in fully coupled bound-bound state quantum wave-packet dynamics (2004)
- Dynamical interference structures in fully coupled bound-bound state quantum wave-packet dynamics (2004)
- Photodissociation of bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene (2004)
- Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene (2004)
- Lanczos algorithms and cross correlation functions C-if(E) (2003)
- Lanczos algorithms and cross correlation functions (2003)
- Properties of a discretized coherent state representation and the relation to Gabor analysis (2002)
- Nonadiabatic effects in the photoelectron spectra of HCl and DCl. II. Theory (2002)
- Nonadiabtic effects in the photoelectron spectra of HCl and DCl II: Theory (2002)
- Confirmation of non adiabatic vibrational progression in the inner valence 4sigmaminus photoionization band of DCl and HCl (2002)
- Cross correlation functions Cnm(E) via Lanczos algorithms without diagonalization (2002)
- Correlation functions and thermal rate constants (2001)
- Correlation functions and thermal rate constants (2001)
- Predissociation resonances in CO and IBr (2000)
- Injection time in the metaloxide-molecule interface calculated within the tight-binding model (2000)
- Injection time in the metaloxide-molecule interface calculated within the tight-binding model (2000)
- Vibrational wave packet dynamics in NaK (1999)
- Accurate resonances and effective absorption of flux using smooth exterior scaling (1998)
- Exterior complex dilation for grid methods (1998)
- Density of states of alternant cyclic polyenes (CH)(N) by a direct Lanczos method (1997)
- Density of states of alternant cyclic polyenes (CH)(N) by a direct Lanczos method (1997)
- Theoretical calculation of photodetachment intensities for H3O- (1996)
- Theoretical calculation of photodetachment intensities for H3O- (1996)
- The quasi‐minimal residual algorithm applied to complex symmetric linear systems in quantum reactive scattering (1995)
- THE QUASI-MINIMAL RESIDUAL ALGORITHM APPLIED TO COMPLEX SYMMETRICAL LINEAR-SYSTEMS IN QUANTUM REACTIVE SCATTERING (1995)
- Dynamics of hydrogenic wave packets in electric and magnetic fields (1994)
- A direct recursive residue generation method (1994)
- A DIRECT RECURSIVE RESIDUE GENERATION METHOD - APPLICATION TO PHOTOIONIZATION OF HYDROGEN IN STATIC ELECTRIC-FIELDS (1994)
- Perturbed hydrogenic manifolds studied by the recursive residue generation method (1992)
- PERTURBED HYDROGENIC MANIFOLDS STUDIED BY THE RECURSIVE RESIDUE GENERATION METHOD (1992)
Books
Conferences
- Swedish eScience Education – a Graduate School in eScience (2015)
- Time-marching methods for the time-dependent Schrödinger equation (2004)
Reports
