Publications from the Jónsson group, arranged by topic:

Computational methods

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'A method for finding the ridge between saddle points applied to rare event rate estimates', J. B. Maronsson, H. Jónsson and T. Vegge, Phys. Chem. Chem. Phys. 14, 2884 (2012). (article in pdf format).

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'Simulated Annealing with Coarse Graining and Distributed Computing', A. Pedersen, J-C. Berthet and H. Jónsson, Lecture Notes in Computer Science 7134, 34 (2012), (article in pdf format).

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'Path Optimization with Application to Tunneling', D.M. Einarsdóttir, A. Arnaldsson, F. Óskarsson and H. Jónsson, Lecture Notes in Computer Science 7134, 45 (2012). (article in pdf format).

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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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A. Pedersen, S. F. Hafstein and H. Jónsson, 'Efficient Sampling of Saddle Points with the Minimum-Mode Following Method', SIAM Journal of Scientific Computing 33, 633 (2011), (article in pdf format).

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

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A. Pedersen and H. Jónsson, `Distributed Implementation of the Adaptive Kinetic Monte Carlo Method', Mathematics and Computers in Simulation 80, 1487 (2010). (article in pdf format).

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

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T. Bligaard and H. Jónsson, `Optimization of hyperplanar transition states: Application to 2D test problems', Comp. Phys. Commun., vol. 169, p. 284 (2005). (abstract, article in pdf format).

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R. A. Olsen, G. J. Kroes, G. Henkelman, A. Arnaldsson and H. Jónsson, `Comparison of methods for finding saddle points without knowledge of the final states', J. Chem. Phys. vol. 121, 9776 (2004). (abstract, article in pdf format).

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G. Henkelman and H. Jónsson, `Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table', J. Chem. Phys., Vol. 115, p. 9657 (2001). (abstract, the article in pdf format)

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G. H. Jóhannesson and H. Jónsson, `Optimization of Hyperplanar Transition States', Journal of Chemical Physics, Vol. 115, p. 9644 (2001). (abstract, the article in pdf format)

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G. Henkelman, B. Uberuaga and H. Jónsson, `A Climbing-Image NEB Method for Finding Saddle Points and Minimum Energy Paths', J. Chem. Phys. Vol. 113, p. 9901 (2000). (abstract, article in pdf format)

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G. Henkelman and H. Jónsson, `Improved Tangent Estimate in the NEB Method for Finding Minimum Energy Paths and Saddle Points', J. Chem. Phys. Vol. 113, p. 9978 (2000). (abstract, article in pdf format)

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G. Henkelman, G. Jóhannesson, and H. Jónsson, `Methods for Finding Saddle Points and Minimum Energy Paths', Progress on Theoretical Chemistry and Physics, ed. S. D. Schwartz (Kluwar Academic Publishers, 2000). (abstract, and chapter in pdf format)

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G. Henkelman and H. Jónsson, `A Dimer Method for Finding Saddle Points on High Dimensional Potential Surfaces Using Only First Derivatives', J. Chem. Phys., Vol. 111, page 7010 (1999) (abstract, a article in pdf format)

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H. Jónsson, G. Mills, K. W. Jacobsen, `Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions', in `Classical and Quantum Dynamics in Condensed Phase Simulations', ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998), page 385. (abstract, a article in pdf format)

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S. Srivilliputhur, I. Ashok, H. Jónsson, G. Kalonji and J. Zarhojan, `Dynamic-Domain-Decomposition Parallel Molecular Dynamics', Computer Physics Communications, vol. 102, p. 44 (1997). (abstract)

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S. Srivilliputhur, I. Ashok, H. Jónsson, G. Kalonji and J. Zarhojan, `Parallel Short-Range Molecular Dynamics Using Adhara Runtime System', Computer Physics Communications, vol. 102, p. 28 (1997). (abstract)

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

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J. Wiggs and H. Jónsson, `A Parallel Implementation of the Car-Parrinello Method by Orbital Decomposition', Computer Physics Communications, vol. 81, p. 1 (1994). (abstract)

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