20132020

Research output per year

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Research Output

  • 56 Article
  • 2 Conference contribution
  • 1 Review Article
2020

Efficient optimization method for finding minimum energy paths of magnetic transitions

Ivanov, A. V., Dagbartsson, D., Tranchida, J., Uzdin, V. M. & Jónsson, H., 12 Aug 2020, In : Journal of Physics Condensed Matter. 32, 34, 345901.

Research output: Contribution to journalArticleScientificpeer-review

Minimum mode saddle point searches using Gaussian process regression with inverse-distance covariance function

Koistinen, O-P., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 14 Jan 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 499-509

Research output: Contribution to journalArticleScientificpeer-review

NWChem: Past, present, and future

Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P. & 93 others, Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y. & Harrison, R. J., 14 May 2020, In : The Journal of chemical physics. 152, 18, 1 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
2019

Determination of the structure and properties of an edge dislocation in rutile TiO2

Maras, E., Saito, M., Inoue, K., Jónsson, H., Ikuhara, Y. & McKenna, K. P., 15 Jan 2019, In : Acta Materialia. 163, p. 199-207 9 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
4 Citations (Scopus)
153 Downloads (Pure)

Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surface

Melander, M. & Jonsson, H., 25 Nov 2019, In : Physical Review B. 100, 17, p. 1-7 7 p., 174431.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
26 Downloads (Pure)

Nudged elastic band calculations accelerated with Gaussian process regression based on inverse interatomic distances

Koistinen, O-P., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 10 Dec 2019, In : Journal of Chemical Theory and Computation. 15, 12, p. 6738-6751

Research output: Contribution to journalArticleScientificpeer-review

Open Access
3 Citations (Scopus)
2018

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Hussain, J., Jonsson, H. & Skulason, E., Jun 2018, In : ACS Catalysis. 8, 6, p. 5240-5249 19 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
49 Citations (Scopus)
263 Downloads (Pure)

Duplication, Collapse, and Escape of Magnetic Skyrmions Revealed Using a Systematic Saddle Point Search Method

Müller, G. P., Bessarab, P. F., Vlasov, S. M., Lux, F., Kiselev, N. S., Blügel, S., Uzdin, V. M. & Jónsson, H., 6 Nov 2018, In : Physical Review Letters. 121, 19, p. 1-6 197202.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
8 Citations (Scopus)
119 Downloads (Pure)

Energy surface and lifetime of magnetic skyrmions

Uzdin, V. M., Potkina, M. N., Lobanov, I. S., Bessarab, P. F. & Jonsson, H., Aug 2018, In : Journal of Magnetism and Magnetic Materials. 459, p. 236-240

Research output: Contribution to journalArticleScientificpeer-review

10 Citations (Scopus)

Lifetime of racetrack skyrmions

Bessarab, P. F., Müller, G. P., Lobanov, I. S., Rybakov, F. N., Kiselev, N. S., Jónsson, H., Uzdin, V. M., Blügel, S., Bergqvist, L. & Delin, A., 1 Dec 2018, In : Scientific Reports. 8, 1, p. 1-10 3433.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
42 Citations (Scopus)
186 Downloads (Pure)

Models of the energy landscape for an element of shakti spin ice

Arnalds, U. B., Liashko, S. Y., Bessarab, P. F., Uzdin, V. M. & Jonsson, H., Dec 2018, In : Nanosystems: Physics, Chemistry, Mathematics. 9, 6, p. 711-715 5 p.

Research output: Contribution to journalArticleScientificpeer-review

2017

Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001)

Maras, E., Pizzagalli, L., Ala-Nissilä, T. & Jónsson, H., 1 Dec 2017, In : Scientific Reports. 7, 1, p. 1-9 11966.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
4 Citations (Scopus)
122 Downloads (Pure)

Atomic scale simulations of heterogeneous electrocatalysis: recent advances

Skúlason, E. & Jonsson, H., 2017, In : Advances in Physics: X. 2, 3, p. 481-495

Research output: Contribution to journalReview ArticleScientificpeer-review

Open Access
File
16 Citations (Scopus)
93 Downloads (Pure)

Calculations of the onset temperature for tunneling in multispin systems

Vlasov, S. M., Bessarab, P. F., Uzdin, V. M. & Jonsson, H., 2017, In : Nanosystems: Physics, Chemistry, Mathematics. 8, 4, p. 454-461

Research output: Contribution to journalArticleScientificpeer-review

Energy surface and transition rates in a hexagonal element of spin ice

Liashko, S. Y., Uzdin, V. M. & Jónsson, H., 28 Oct 2017, In : Journal of Physics: Conference Series. 903, 1, p. 1-4 012006.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
152 Downloads (Pure)

Finding minimum energy paths using Gaussian process regression

Koistinen, O-P., Dagbjartsdóttir, F. B., Ásgeirsson, V., Vehtari, A. & Jónsson, H., 2017, NIPS Workshop on Bayesian Optimization : BayesOpt 2017. Curran Associates, Inc., (Advances in neural information processing systems; vol. 30).

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientific

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Smidstrup, S., Stradi, D., Wellendorff, J., Khomyakov, P. A., Vej-Hansen, U. G., Lee, M. E., Ghosh, T., Jónsson, E., Jónsson, H. & Stokbro, K., 30 Nov 2017, In : Physical Review B. 96, 19, p. 1-17 195309.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
44 Citations (Scopus)
114 Downloads (Pure)

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Dohn, A. O., Jónsson, E. O., Levi, G., Mortensen, J. J., Lopez-Acevedo, O., Thygesen, K. S., Jacobsen, K. W., Ulstrup, J., Henriksen, N. E., Møller, K. B. & Jónsson, H., 12 Dec 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6010-6022 13 p.

Research output: Contribution to journalArticleScientificpeer-review

11 Citations (Scopus)

Improved Minimum Mode Following Method for Finding First Order Saddle Points

Gutierrez, M. P., Argaez, C. & Jonsson, H., Jan 2017, In : Journal of Chemical Theory and Computation. 13, 1, p. 125-134 10 p.

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Magnetic exchange force microscopy: Theoretical analysis of induced magnetization reversals

Ivanov, A., Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 21 Sep 2017, In : Nanoscale. 9, 35, p. 13320-13325 6 p.

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)

Nudged elastic band calculations accelerated with Gaussian process regression

Koistinen, O-P., Dagbjartsdóttir, F. B., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 21 Oct 2017, In : Journal of Chemical Physics. 147, 15, p. 1-14 152720.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
40 Citations (Scopus)
238 Downloads (Pure)

The effect of temperature and external field on transitions in elements of kagome spin ice

Liashko, S. Y., Jónsson, H. & Uzdin, V. M., 1 Nov 2017, In : New Journal of Physics. 19, 11, p. 1-8 113008.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
4 Citations (Scopus)
103 Downloads (Pure)

Theory and Applications of Generalized Pipek-Mezey Wannier Functions

Jónsson, E. Ö., Lehtola, S., Puska, M. & Jónsson, H., 14 Feb 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 460-474 15 p.

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)
2016

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Cheng, X., Zhang, Y., Jónsson, E., Jónsson, H. & Weber, P. M., 16 Mar 2016, In : Nature Communications. 7, p. 1-6 11013.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
21 Citations (Scopus)
106 Downloads (Pure)

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states

Vlasov, S., Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 2016, In : Faraday Discussions. 195, p. 93-109 17 p.

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)

Complex orbitals, multiple local minima, and symmetry breaking in perdew-zunger self-interaction corrected density functional theory calculations

Lehtola, S., Head-Gordon, M. & Jónsson, H., 12 Jul 2016, In : Journal of Chemical Theory and Computation. 12, 7, p. 3195-3207 13 p.

Research output: Contribution to journalArticleScientificpeer-review

19 Citations (Scopus)

Crossover temperature for quantum tunnelling in spin systems

Vlasov, S. M., Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 15 Sep 2016, In : Journal of Physics: Conference Series. 741, 1, p. 1-5 012183.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
256 Downloads (Pure)

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

Lehtola, S., Jónsson, E. Ö. & Jónsson, H., 13 Sep 2016, In : Journal of Chemical Theory and Computation. 12, 9, p. 4296-4302 7 p.

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier

Mökkönen, H., Ala-Nissilä, T. & Jónsson, H., 7 Sep 2016, In : Journal of Chemical Physics. 145, 9, p. 1-7 094901.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
4 Citations (Scopus)
103 Downloads (Pure)

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111)

Hussain, J., Jónsson, H. & Skúlason, E., 2016, In : Faraday Discussions. 195, p. 619-636 18 p.

Research output: Contribution to journalArticleScientificpeer-review

27 Citations (Scopus)

Global transition path search for dislocation formation in Ge on Si(001)

Maras, E., Trushin, O., Stukowski, A., Ala-Nissilä, T. & Jónsson, H., Aug 2016, In : Computer Physics Communications. 205, p. 13-21

Research output: Contribution to journalArticleScientificpeer-review

107 Citations (Scopus)

Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculations

Lobanov, I. S., Jónsson, H. & Uzdin, V. M., 2016, In : Physical Review B. 94, 17, p. 1-7 174418.

Research output: Contribution to journalArticleScientificpeer-review

45 Citations (Scopus)

Minimum energy path calculations with Gaussian process regression

Koistinen, O-P., Maras, E., Vehtari, A. & Jonsson, H., 2016, In : Nanosystems: Physics, Chemistry, Mathematics. 7, 6, p. 925-935

Research output: Contribution to journalArticleScientificpeer-review

Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy

Trushin, O., Maras, E., Stukowski, A., Granato, E., Ying, S. C., Jónsson, H. & Ala-Nissilä, T., 22 Feb 2016, In : Modelling and Simulation in Materials Science and Engineering. 24, 3, p. 1-13 035007.

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)

Qualitative insight and quantitative analysis of the effect of temperature on the coercivity of a magnetic system

Moskalenko, M., Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 1 Feb 2016, In : AIP ADVANCES. 6, 2, p. 1-8 025213.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
5 Citations (Scopus)
269 Downloads (Pure)

Rate of thermal transitions in kagome spin ice

Liashko, S. Y., Uzdin, V. M. & Jónsson, H., 15 Sep 2016, In : Journal of Physics: Conference Series. 741, 1, p. 1-5 012182.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
252 Downloads (Pure)

Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular Anion

Zhang, Y., Weber, P. M. & Jónsson, H., 2 Jun 2016, In : Journal of Physical Chemistry Letters. 7, 11, p. 2068-2073 6 p.

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)

Tip-surface interaction and rate of magnetic transitions

Ivanov, A. V., Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 15 Sep 2016, In : Journal of Physics: Conference Series. 741, 1, p. 1-5 012184.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
271 Downloads (Pure)
2015

Calculations of Al dopant in alpha-quartz using a variational implementation of the Perdew-Zunger self-interaction correction

Gudmundsdóttir, H., Jónsson, E. Ö. & Jónsson, H., 2015, In : New Journal of Physics. 17, 8, p. 123-127

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
19 Citations (Scopus)
56 Downloads (Pure)

Computational study of electrochemical CO2 reduction at transition metal electrodes

Hussain, J., Skúlason, E. & Jónsson, H., 2015, In : PROCEDIA COMPUTER SCIENCE. 51, p. 1865-1871 7 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
15 Citations (Scopus)
199 Downloads (Pure)

Improved tight-binding charge transfer model and calculations of energetics of a step on the rutile TiO2(110) surface

Maras, E., Salles, N., Tétot, R., Ala-Nissila, T. & Jónsson, H., 2015, In : Journal of Physical Chemistry C. 119, 19, p. 10391-10399

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Long-timescale simulations of H2O admolecule diffusion on Ice Ih(0001) surfaces

Pedersen, A., Karssemeijer, L. J., Cuppen, H. M. & Jónsson, H., 2015, In : Journal of Physical Chemistry C. 119, 29, p. 16528-16536

Research output: Contribution to journalArticleScientificpeer-review

Magic-number gold nanoclusters with diameter 1 to 3.5 nm: Relative stability and catalytic activity for CO oxidation

Li, H., Li, L., Pedersen, A., Gao, Y., Khetrapal, N., Jonsson, H. & Zeng, X. C., 2015, In : Nano Letters. 15, 682, p. 682-688

Research output: Contribution to journalArticleScientificpeer-review

Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation

Li, H., Li, L., Pedersen, A., Gao, Y., Khetrapal, N., Jonsson, H. & Zeng, X. C., Jan 2015, In : Nano Letters. 15, 1, p. 682-688 7 p.

Research output: Contribution to journalArticleScientificpeer-review

60 Citations (Scopus)

Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation

Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 2015, In : Computer Physics Communications. 196, November 2015, p. 335-347

Research output: Contribution to journalArticleScientificpeer-review

61 Citations (Scopus)

Removing external degrees of freedom from transition state search methods using quaternions

Melander, M., Laasonen, K. & Jonsson, H., 2015, In : Journal of Chemical Theory and Computation. 11, 3, p. 1055-1062 8 p.

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Theoretical calculations of electrochemical reduction of CO2 at cu and cu-au nanoparticles

Hussain, J., Skúlason, E. & Jónsson, H., 2015, Liaison Functions 2015 - Core Programming Area at the 2015 AIChE Annual Meeting. AIChE, p. 630-631 2 p.

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

Towards an optimal gradient-dependent energy functional of the PZ-SIC form

Jónsson, E., Lehtola, S. & Jónsson, H., 2015, In : PROCEDIA COMPUTER SCIENCE. 51, p. 1858-1864

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
7 Citations (Scopus)
123 Downloads (Pure)

Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well

Mökkönen, H., Ikonen, T., Ala-Nissila, T. & Jonsson, H., 2015, In : Journal of Chemical Physics. 142, p. 1-8 224906.

Research output: Contribution to journalArticleScientificpeer-review

Open Access
File
5 Citations (Scopus)
292 Downloads (Pure)
2014

Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theorem

Bessarab, P. F., Uzdin, V. M. & Jónsson, H., 27 Jun 2014, In : Physical Review B. 89, 21, 214424.

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)