Multiscale Materials Modelling Group

The Multiscale Materials Modeling (MMM) group provides computational materials modelling services to PSI researchers and the research community worldwide. For this purpose, state-of-the-art modeling methods are used to carry out static and molecular dynamics calculations. For its modelling activities, the group primarily uses the open-source software package CP2K in the development of which it is significantly involved. The research focus of the group includes the modelling of spectra and chemical processes based on ab initio molecular dynamics, especially for strongly correlated materials. The MMM group is also member of the CP2K foundation.

Focus areas are currently the modelling of

  • strongly correlated materials based on DFT augmented with a Hubbard U term (DFT+U)
  • mechanical behaviour of fluorite-type oxide materials using DFT and force fields
  • XAFS spectra based on ab initio molecular dynamics (AIMD) simulations using the MD-EXAFS approach
  • chemical processes including rare events using accelerated molecular dynamics (AMD) methods especially metadynamics

Software projects

Horizon 2020 projects

  • INSPYRE – Investigations Supporting MOX Fuel Licensing in ESNII Prototype Reactors (2017-2022)
  • SOTERIA – Safe long-term operation of light water reactors based on improved understanding of radiation effects (2015-2019)
  • SAMOFAR – Safety Assessment of the Molten Salt Fast Reactor (2015-2019)
  • SAMOSAFER – Successor of SAMOFAR project (2019-2023)

MMM Events

  • Hofmeister A, Jahn-Hofmann K, Brunner B, Helms M, Metz-Weidmann C, Poeverlein C, et al.
    Trivalent siRNA-conjugates with guanosine as ASGPR-binder show potent knock-down in vivo
    Journal of Medicinal Chemistry. 2025; 68(6): 6193-6209. https://doi.org/10.1021/acs.jmedchem.4c02275
    DORA PSI
  • Katheras AS, Krack M, Zimmermann T, Scheinost AC, Churakov SV
    Incorporation mechanism of Tc(IV) in magnetite revealed by EXAFS measurements and ab initio simulations
    Journal of Physical Chemistry C. 2025; 129(12): 5921-5930. https://doi.org/10.1021/acs.jpcc.5c00357
    DORA PSI
  • Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
    Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
    Environmental Science and Technology. 2024; 58: 935-946. https://doi.org/10.1021/acs.est.3c07202
    DORA PSI
  • Bosoni E, Beal L, Bercx M, Blaha P, Blügel S, Bröder J, et al.
    How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
    Nature Reviews Physics. 2024; 6: 45-58. https://doi.org/10.1038/s42254-023-00655-3
    DORA PSI
  • Marelli E, Lyu J, Morin M, Leménager M, Shang T, Yüzbasi NS, et al.
    Cobalt-free layered perovskites RBaCuFeO5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
    EES Catalysis. 2024; 2(1): 335-350. https://doi.org/10.1039/D3EY00142C
    DORA PSI
  • Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
    Computational study on the octahedral surfaces of magnetite nanoparticles and their solvent interaction
    Environmental Science and Technology. 2024; 58(47): 21068-21076. https://doi.org/10.1021/acs.est.4c06531
    DORA PSI
  • Pudza I, Bocharov D, Anspoks A, Krack M, Kalinko A, Welter E, et al.
    Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
    Materials Today Communications. 2023; 35: 106359 (8 pp.). https://doi.org/10.1016/j.mtcomm.2023.106359
    DORA PSI
  • Hartl A, Jurányi F, Krack M, Lunkenheimer P, Schulz A, Sheptyakov D, et al.
    Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4
    Journal of Chemical Physics. 2022; 156(9): 094502 (18 pp.). https://doi.org/10.1063/5.0083856
    DORA PSI
  • Bocharov D, Chesnokov A, Chikvaidze G, Gabrusenoks J, Ignatans R, Kalendarev R, et al.
    A comprehensive study of structure and properties of nanocrystalline zinc peroxide
    Journal of Physics and Chemistry of Solids. 2022; 160: 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
    DORA PSI
  • Bocharov D, Pudza I, Klementiev K, Krack M, Kuzmin A
    Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
    Materials. 2021; 14(18): 5206 (9 pp.). https://doi.org/10.3390/ma14185206
    DORA PSI
  • Kéri A, Dähn R, Marques Fernandes M, Scheinost AC, Krack M, Churakov SV
    Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
    Environmental Science and Technology. 2020; 54(19): 11886-11893. https://doi.org/10.1021/acs.est.9b07962
    DORA PSI
  • Bocharov D, Anspoks A, Timoshenko J, Kalinko A, Krack M, Kuzmin A
    Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
    Radiation Physics and Chemistry. 2020; 175: 108100 (4 pp.). https://doi.org/10.1016/j.radphyschem.2018.12.020
    DORA PSI
  • Bocharov D, Krack M, Rafalskij Y, Kuzmin A, Purans J
    Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
    Computational Materials Science. 2020; 171: 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198
    DORA PSI
  • Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, et al.
    CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations
    Journal of Chemical Physics. 2020; 152(19): 194103 (47 pp.). https://doi.org/10.1063/5.0007045
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study
    Environmental Science and Technology. 2019; 53(12): 6877-6886. https://doi.org/10.1021/acs.est.8b06952
    DORA PSI
  • Kéri AG
    Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
    2019.
    DORA PSI
  • Müller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, et al.
    Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
    Journal of Computational Chemistry. 2019; 40(5): 712-716. https://doi.org/10.1002/jcc.25641
    DORA PSI
  • Bocharov D, Rafalskij Y, Krack M, Putnina M, Kuzmin A
    Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics
    In: Vol. 503. IOP conference series: materials science and engineering. Bristol: IOP; 2019:01201 (4 pp.). https://doi.org/10.1088/1757-899X/503/1/012001
    DORA PSI
  • Ngayam-Happy R, Cozzo C, Khvostov G, Krack M, Ferroukhi H
    Fuel thermo-mechanical simulations with uncertainty quantification and sensitivity analysis of the OECD/NEA RIA code benchmark using FALCON and URANIE
    In: ANS international conference on best-estimate plus uncertainties methods (BEPU-2018). La Grange Park: American Nuclear Society; 2018:2018-124 (11 pp.).
    DORA PSI
  • Cozzo C, Bertsch J, Fave L, Rahman S, Dokhane A, Krack M, et al.
    SiC cladding behavior: experiments and modelling at PSI
    Presented at: Water reactor fuel performance meeting 2017 (WRFPM 2017); September 10-14, 2017; Jeju, Korea.
    DORA PSI
  • Guo Z, Ngayam-Happy R, Krack M, Pautz A
    Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel
    Journal of Nuclear Materials. 2017; 488: 160-172. https://doi.org/10.1016/j.jnucmat.2017.02.043
    DORA PSI
  • Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
    Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
    Progress in Nuclear Energy. 2017; 94: 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
    DORA PSI
  • Curti E, Krack M, Grolimund D, Churakov SV
    The chemical state of 79Se in spent nuclear fuel: Implications for the performance assessment
    In: 16th international high-level radioactive waste management conference. Creating a safe and secure energy future for generations to come - driving toward long-term storage and disposal. American Nuclear Society; 2017:281-285.
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
    Environmental Science and Technology. 2017; 51(18): 10585-10594. https://doi.org/10.1021/acs.est.7b01670
    DORA PSI
  • Yin W, Krack M, Li X, Chen L, Liu L
    Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
    Progress in Natural Science: Materials International. 2017; 27(2): 283-288. https://doi.org/10.1016/j.pnsc.2017.03.003
    DORA PSI
  • Stirling A, Rozgonyi T, Krack M, Bernasconi M
    Prebiotic NH3 formation: insights from simulations
    Inorganic Chemistry. 2016; 55(4): 1934-1939. https://doi.org/10.1021/acs.inorgchem.5b02911
    DORA PSI
  • Bocharov D, Krack M, Kalinko A, Purans J, Rocca F, Ali SE, et al.
    Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
    In: Grunwaldt J-D, Hagelstein M, Rothe J, eds. 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing; 2016:012009 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012009
    DORA PSI
  • Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
    Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
    In: 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing; 2016:12091 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012091
    DORA PSI
  • Yin W-J, Wen B, Bandaru S, Krack M, Lau MW, Liu L-M
    The effect of excess electron and hole on CO2 adsorption and activation on rutile (110) surface
    Scientific Reports. 2016; 6: 23298 (9 pp.). https://doi.org/10.1038/srep23298
    DORA PSI
  • Stirling A, Rozgonyi T, Krack M, Bernasconi M
    Pyrite in contact with supercritical water: the desolation of steam
    Physical Chemistry Chemical Physics. 2015; 17(26): 17375-17379. https://doi.org/10.1039/c5cp01146a
    DORA PSI
  • Ngayam-Happy R, Krack M, Pautz A
    Effects of stoichiometry on the defect clustering in uranium dioxide
    Journal of Physics: Condensed Matter. 2015; 27(45): 455401 (13 pp.). https://doi.org/10.1088/0953-8984/27/45/455401
    DORA PSI
  • Chollet M, Krack M, Kuzmin A, Bertsch J, Grolimund D, Martin M
    Theoretical modelling of pristine and chromium-doped UO2
    Presented at: E-MRS 2015; May 11-15, 2015; Lille, France.
    DORA PSI
  • Canepa S, Krack M, Ferroukhi H, Pautz A
    Scalability benchmarking methodology for hybrid parallel core calculations with the code nTRACER
    In: Mathematics and computations, supercomputing in nuclear applications and Monte Carlo international conference (M&C and SNA and MC 2015). LaGrange Park, IL, USA: American Nuclear Society; 2015:2819-2831.
    DORA PSI
  • Krack M
    On the ground state electronic structure of uranium dioxide
    Physica Scripta. 2015; 90(9): 094014 (7 pp.). https://doi.org/10.1088/0031-8949/90/9/094014
    DORA PSI
  • Bertolus M, Freyss M, Dorado B, Martin G, Hoang K, Maillard S, et al.
    Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
    Journal of Nuclear Materials. 2015; 462: 475-495. https://doi.org/10.1016/j.jnucmat.2015.02.026
    DORA PSI
  • Yin W-J, Krack M, Wen B, Ma S-Y, Liu L-M
    CO2 capture and conversion on rutile TiO2(110) in the water environment: insight by first-principles calculations
    Journal of Physical Chemistry Letters. 2015; 6(13): 2538-2545. https://doi.org/10.1021/acs.jpclett.5b00798
    DORA PSI
  • Ngayam-Happy RA, Krack M
    Radiation damage characterization in non-stoichiometric uranium dioxide by molecular dynamics simulations
    In: Caruge D, Calvin C, Diop CM, Malvagi F, Trama J-C, eds. SNA and MC 2013 - joint international conference on supercomputing in nuclear applications and monte carlo. sine loco: EDP Sciences; 2014:01301 (2 pp.). https://doi.org/10.1051/snamc/201401301
    DORA PSI
  • Martin G, Garcia P, Sabathier C, Devynck F, Krack M, Maillard S
    A thermal modelling of displacement cascades in uranium dioxide
    Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2014; 327: 108-112. https://doi.org/10.1016/j.nimb.2013.09.043
    DORA PSI
  • Ngayam-Happy R, Krack M
    Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide
    Progress in Nuclear Energy. 2014; 72: 38-43. https://doi.org/10.1016/j.pnucene.2013.09.015
    DORA PSI
  • Rabone J, Krack M
    A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces
    Computational Materials Science. 2013; 71: 157-164. https://doi.org/10.1016/j.commatsci.2013.01.023
    DORA PSI
  • Devynck F, Iannuzzi M, Krack M
    Frenkel pair recombinations in UO2: importance of explicit description of polarizability in core-shell molecular dynamics simulations
    Physical Review B. 2012; 85(18): 184103 (12 pp.). https://doi.org/10.1103/PhysRevB.85.184103
    DORA PSI
  • Krack M
    Atomistic simulation of nuclear fuels
    In: Vol. 1383. Materials research society symposium proceedings. ; 2012:19-25. https://doi.org/10.1557/opl.2012.520
    DORA PSI
  • Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, et al.
    First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5
    Journal of Physics: Condensed Matter. 2011; 23(26): 265801 (13 pp.). https://doi.org/10.1088/0953-8984/23/26/265801
    DORA PSI
  • Kosa M, Tan J-C, Merrill CA, Krack M, Cheetham AK, Parrinello M
    Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study
    ChemPhysChem. 2010; 11(11): 2332-2336. https://doi.org/10.1002/cphc.201000362
    DORA PSI
  • Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, et al.
    Superionic conduction in substoichiometric LiAl alloy: an Ab Initio study
    Physical Review Letters. 2009; 103(12): 125901 (4 pp.). https://doi.org/10.1103/PhysRevLett.103.125901
    DORA PSI
  • Liu L-M, Krack M, Michaelides A
    Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt
    Journal of Chemical Physics. 2009; 130(23): 234702 (12 pp.). https://doi.org/10.1063/1.3152845
    DORA PSI
  • Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M
    Unravelling the mechanism of pressure induced amorphization of phase change materials
    Physical Review Letters. 2009; 102(20): 205502 (4 pp.). https://doi.org/10.1103/PhysRevLett.102.205502
    DORA PSI
  • Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M
    First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects
    Journal of Physics: Condensed Matter. 2009; 21(25): 255501 (14 pp.). https://doi.org/10.1088/0953-8984/21/25/255501
    DORA PSI
  • Kühne TD, Krack M, Parrinello M
    Static and dynamical properties of liquid water from first principles by a novel Car-Parrinello-like approach
    Journal of Chemical Theory and Computation. 2009; 5(2): 235-241. https://doi.org/10.1021/ct800417q
    DORA PSI
  • Liu L, Krack M, Michaelides A
    Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics
    Journal of the American Chemical Society. 2008; 130(27): 8572-8573. https://doi.org/10.1021/ja8014296
    DORA PSI
  • Kosa M, Krack M, Cheetham AK, Parrinello M
    Modeling the hydrogen storage materials with exposed M2+ coordination sites
    Journal of Physical Chemistry C. 2008; 112(42): 16171-16173. https://doi.org/10.1021/jp806394g
    DORA PSI