Publications from the Jónsson group, arranged by topic:

Electronic Structure

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'Optimization of functionals of orthonormal functions in the absence of unitary invariance', P. J. Klüpfel, S. Klüpfel, K. Tsemekhman and H. Jónsson, Lecture Notes in Computer Science 7134, 23 (2012). (article in pdf format).

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'Importance of complex orbitals in calculating the self-interaction corrected ground state of atoms', S. Klüpfel, P. J. Klüpfel and H. Jónsson, Phys. Rev. A Rapid Communication 84, 050501 (2011), (article in pdf format).

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'Simulation of Surface Processes', H. Jónsson, Proceedings of the National Academy of Sciences 108, 944 (2011), (article in pdf format).

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'Parallel implementation of gamma-point pseudopotential plane-wave DFT with exact exchange', E. J. Bylaska, K. Tsemekhman, S. B. Baden, J. H. Weare and H. Jónsson, J. Comp. Chem. 32, 5469 (2011), (article in pdf format).

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'Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode', E. Skúlason, G. S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson and J. K. Nørskov, Physical Chemistry Chemical Physics, 9, 3241 (2007). (article in pdf format and supplementary material format).

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'A fast and robust algorithm for Bader decomposition of charge density', G. Henkelman, A. Arnaldsson and H. Jónsson, Comp. Mat. Sci. 36, 354 (2006). (abstract, article in pdf format, additional info).

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'Origin of the overpotential for oxygen reduction at a fuel-cell cathode', J. K. Nørskov, J. Rossmeisl, A. Logadóttir, L. Lindqvist, J. R. Kitchin, T. Bligaard and H. Jónsson, J. Phys. Chem. B vol. 108, p. 17886 (2004). (article in pdf format).

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'An ab initio study of self-trapped excitons in alpha-quartz', R. M. Van Ginhoven, H. Jónsson, K. A. Peterson, M. Dupuis, and L. R. Corrales, J. Chem. Phys. vol. 118, 6582 (2003). (abstract, article in pdf format).

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'Electric Fields in Ice and Near Water Clusters', E.R. Batista S. Xantheas and H. Jónsson, Journal of Chemical Physics, vol. 112, p. 3285 (2000). (abstract, a article in pdf format)

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'Elastic Sheet Method for Identifying Atoms in Molecules', B.P. Uberuaga, E.R. Batista and H. Jónsson, Journal of Chemical Physics, Vol. 111, p. 10664 (1999). (abstract, and a article in pdf format)

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'Molecular multipole moments of water molecules in ice Ih', E. Batista, H. Jónsson and S. Xantheas, Journal of Chemical Physics, vol. 109, p. 4546 (1998). (abstract, a article in pdf format and ps file)

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'Investigation of the Reliability of Density Functional Methods: reaction and activation energies for Si-Si bond cleaveage and H2 elimination from Silanes', P. Nachtigall, K. D. Jordan, A Smith and H. Jónsson, Journal of Chemical Physics, vol. 104, p. 148 (1996). (abstract, article in pdf format)

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'A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method', J. Wiggs and H. Jónsson, Computer Physics Communications, vol. 87, p. 319 (1995). (abstract, article in pdf format)

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