Computational Physics Group

torus spectroscopy

Our group is interested in the theoretical and computational exploration of correlated quantum matter in condensed matter and AMO systems. We strive to understand novel phases of matter, quantum critical phenomena and quantum systems out of equilibrium. Our research builds on a blend of concepts and ideas from condensed matter theory, statistical mechanics, quantum field theory and quantum information. We also develop and implement innovative computational algorithms in order to perform large-scale computer simulations on high-performance computers.

Our group was previously hosted at the University of Innsbruck (2011-2021) and the corresponding webpage can be found here. The group will now be located both at the Paul Scherrer Institute and at the LLTCP Lab at EPFL.

2025

  • Amato L, Grimm M, Müller M
    Enhanced quantum sensitivity and coherence of symmetric magnetic clusters
    Physical Review B. 2025; 111(13): 134406 (15 pp.). https://doi.org/10.1103/PhysRevB.111.134406
    DORA PSI
  • Andersen TI, Astrakhantsev N, Karamlou AH, Berndtsson J, Motruk J, Szasz A, et al.
    Thermalization and criticality on an analogue–digital quantum simulator
    Nature. 2025; 638(8049): 79-85. https://doi.org/10.1038/s41586-024-08460-3
    DORA PSI
  • Beyer D, Vaccarin C, Schmid JV, Deberle LM, Deupi X, Schibli R, et al.
    Design and preclinical evaluation of novel uPAR-targeting radiopeptides modified with an albumin-binding entity
    Molecular Pharmaceutics. 2025; 22(6): 3242-3254. https://doi.org/10.1021/acs.molpharmaceut.5c00135
    DORA PSI
  • Bocquet H, Kleibert A, Derlet PM
    Impact of planar defects on the reversal time of single magnetic domain nanoparticles
    Physical Review Letters. 2025; 134(13): 136702 (6 pp.). https://doi.org/10.1103/PhysRevLett.134.136702
    DORA PSI
  • Halder S, Das K, Sen S, Halder S
    Amino acid derived hydrogen bond donor (HBD) catalyst for the synthesis of cyclic carbonates and cyclic dithiocarbonates: experimental and computational studies
    Asian Journal of Organic Chemistry. 2025. https://doi.org/10.1002/ajoc.202500244
    DORA PSI
  • Herviou L, Rey A, Mila F
    Singularity with and without disorder at Affleck-Kennedy-Lieb-Tasaki points
    Physical Review B. 2025; 111(16): L161118 (6 pp.). https://doi.org/10.1103/PhysRevB.111.L161118
    DORA PSI
  • Mudry C, Aksoy ÖM, Chamon C, Furusaki A
    Deconfined classical criticality in the anisotropic quantum spin-1/2 XY model on the square lattice
    Physical Review B. 2025; 111(10): 104402 (10 pp.). https://doi.org/10.1103/PhysRevB.111.104402
    DORA PSI
  • Mühle J, Alenfelder J, Rodrigues MJ, Jürgenliemke L, Guixà-González R, Grätz L, et al.
    Cyclic peptide inhibitors function as molecular glues to stabilize Gq/11 heterotrimers
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2025; 122(19): e2418398122 (12 pp.). https://doi.org/10.1073/pnas.2418398122
    DORA PSI
  • Olalde-Velasco P, Huang Y, Pelliciari J, Miyawaki J, Uldry A, Prabhakaran D, et al.
    Electronic structure of Bi2 Ir2 O7 probed by resonant inelastic x-ray scattering at the oxygen K edge: metallicity, hybridization, and electronic correlations
    Physical Review B. 2025; 111(15): 155106 (15 pp.). https://doi.org/10.1103/PhysRevB.111.155106
    DORA PSI
  • Ryzhkov MV, Enyashin AN, Delley B
    First principles modeling of plutonium complexation in nitric and hydrochloric acid solutions
    Radiochimica Acta. 2025. https://doi.org/10.1515/ract-2024-0372
    DORA PSI
  • Wehinger B, Lisandrini FT, Kestin N, Bouillot P, Ward S, Thielemann B, et al.
    Fingerprints of supersymmetric spin and charge dynamics observed by inelastic neutron scattering
    Nature Communications. 2025; 16(1): 3228 (10 pp.). https://doi.org/10.1038/s41467-025-58380-7
    DORA PSI

2024

2023

2022

2021

  • Accaputo G, Derlet PM, Arbenz P
    Solving large-scale interior eigenvalue problems to investigate the vibrational properties of the boson peak regime in amorphous materials
    In: Kozubek T, Arbenz P, Jaroš J, Říha L, Šístek J, Tichý P, eds. High performance computing in science and engineering. 4th international conference, HPCSE 2019, Karolinka, Czech Republic, May 20-23, 2019, revised selected papers. Vol. 12456. Lecture notes in computer science. Cham: Springer Nature; 2021:80-98. https://doi.org/10.1007/978-3-030-67077-1_5
    DORA PSI
  • Aeschlimann R, Grisolia MN, Sanchez-Santolino G, Varignon J, Choueikani F, Mattana R, et al.
    X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic GdTiO3
    Physical Review Materials. 2021; 5(1): 014407 (9 pp.). https://doi.org/10.1103/PhysRevMaterials.5.014407
    DORA PSI
  • Aksoy ÖM, Tiwari A, Mudry C
    Lieb-Schultz-Mattis type theorems for Majorana models with discrete symmetries
    Physical Review B. 2021; 104(7): 075146 (42 pp.). https://doi.org/10.1103/PhysRevB.104.075146
    DORA PSI
  • Aksoy ÖM, Chen J-H, Ryu S, Furusaki A, Mudry C
    Stability against contact interactions of a topological superconductor in two-dimensional space protected by time-reversal and reflection symmetries
    Physical Review B. 2021; 103(20): 205121 (15 pp.). https://doi.org/10.1103/PhysRevB.103.205121
    DORA PSI
  • Astrakhantsev N, Westerhout T, Tiwari A, Choo K, Chen A, Fischer MH, et al.
    Broken-symmetry ground states of the Heisenberg model on the pyrochlore lattice
    Physical Review X. 2021; 11(4): 041021 (20 pp.). https://doi.org/10.1103/PhysRevX.11.041021
    DORA PSI
  • Beliu G, Altrichter S, Guixà-González R, Hemberger M, Brauer I, Dahse A-K, et al.
    Tethered agonist exposure in intact adhesion/class B2 GPCRs through intrinsic structural flexibility of the GAIN domain
    Molecular Cell. 2021; 81(5): 905-921.e5. https://doi.org/10.1016/j.molcel.2020.12.042
    DORA PSI
  • Blickenstorfer Y, Müller M, Dreyfus R, Reichmuth AM, Fattinger C, Frutiger A
    Quantitative diffractometric biosensing
    Physical Review Applied. 2021; 15(3): 034023 (24 pp.). https://doi.org/10.1103/PhysRevApplied.15.034023
    DORA PSI
  • Delley B, van den Bergh F
    Fast full-field modulation transfer function analysis for photographic lens quality assessment
    Applied Optics. 2021; 60(8): 2197-2206. https://doi.org/10.1364/AO.415974
    DORA PSI
  • Denner MM, Skurativska A, Schindler F, Fischer MH, Thomale R, Bzdušek T, et al.
    Exceptional topological insulators
    Nature Communications. 2021; 12(1): 5681 (7 pp.). https://doi.org/10.1038/s41467-021-25947-z
    DORA PSI
  • Derlet PM, Maaß R
    Micro-plasticity in a fragile model binary glass
    Acta Materialia. 2021; 209: 116771 (12 pp.). https://doi.org/10.1016/j.actamat.2021.116771
    DORA PSI
  • Derlet PM, Bocquet H, Maaß R
    Viscosity and transport in a model fragile metallic glass
    Physical Review Materials. 2021; 5(12): 125601 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.5.125601
    DORA PSI
  • Grimm M, Beckert A, Aeppli G, Müller M
    Universal quantum computing using electronuclear wavefunctions of rare-earth ions
    PRX Quantum. 2021; 2(1): 010312 (19 pp.). https://doi.org/10.1103/PRXQuantum.2.010312
    DORA PSI
  • Hegron A, Huh E, Deupi X, Sokrat B, Gao W, Le Gouill C, et al.
    Identification of key regions mediating human melatonin type 1 receptor functional selectivity revealed by natural variants
    ACS Pharmacology & Translational Science. 2021; 4(5): 1614-1627. https://doi.org/10.1021/acsptsci.1c00157
    DORA PSI
  • Iraola M, Heinsdorf N, Tiwari A, Lessnich D, Mertz T, Ferrari F, et al.
    Towards a topological quantum chemistry description of correlated systems: the case of the Hubbard diamond chain
    Physical Review B. 2021; 104(19): 195125 (17 pp.). https://doi.org/10.1103/PhysRevB.104.195125
    DORA PSI
  • Isaikina P, Tsai C-J, Dietz N, Pamula F, Grahl A, Goldie KN, et al.
    Structural basis of the activation of the CC chemokine receptor 5 by a chemokine agonist
    Science Advances. 2021; 7(25): eabg8685 (11 pp.). https://doi.org/10.1126/sciadv.abg8685
    DORA PSI
  • Karpov P, Verdel R, Huang Y-P, Schmitt M, Heyl M
    Disorder-free localization in an interacting 2D lattice gauge theory
    Physical Review Letters. 2021; 126(13): 130401 (6 pp.). https://doi.org/10.1103/PhysRevLett.126.130401
    DORA PSI
  • Koklič T, Hrovat A, Guixà-González R, Rodríguez-Espigares I, Navio D, Frangež R, et al.
    Electron paramagnetic resonance gives evidence for the presence of type 1 gonadotropin-releasing hormone receptor (GnRH-R) in subdomains of lipid rafts
    Molecules. 2021; 26(4): 973 (17 pp.). https://doi.org/10.3390/molecules26040973
    DORA PSI
  • Lenggenhager PM, Liu X, Tsirkin SS, Neupert T, Bzdušek T
    From triple-point materials to multiband nodal links
    Physical Review B. 2021; 103(12): L121101 (6 pp.). https://doi.org/10.1103/PhysRevB.103.L121101
    DORA PSI
  • Möckli D, Ramires A
    Superconductivity in disordered locally noncentrosymmetric materials: an application to CeRh2As2
    Physical Review B. 2021; 104(13): 134517 (17 pp.). https://doi.org/10.1103/PhysRevB.104.134517
    DORA PSI
  • Möckli D, Ramires A
    Two scenarios for superconductivity in CeRh2As2
    Physical Review Research. 2021; 3(2): 023204 (6 pp.). https://doi.org/10.1103/PhysRevResearch.3.023204
    DORA PSI
  • Nelson A, Neupert T, Bzdušek T, Alexandradinata A
    Multicellularity of delicate topological insulators
    Physical Review Letters. 2021; 126(21): 216404 (7 pp.). https://doi.org/10.1103/PhysRevLett.126.216404
    DORA PSI
  • Patt J, Alenfelder J, Pfeil EM, Voss JH, Merten N, Eryilmaz F, et al.
    An experimental strategy to probe Gq contribution to signal transduction in living cells
    Journal of Biological Chemistry. 2021; 296: 100472 (17 pp.). https://doi.org/10.1016/j.jbc.2021.100472
    DORA PSI
  • Pocs CA, Siegfried PE, Xing J, Sefat AS, Hermele M, Normand B, et al.
    Systematic extraction of crystal electric-field effects and quantum magnetic model parameters in triangular rare-earth magnets
    Physical Review Research. 2021; 3(4): 043202 (16 pp.). https://doi.org/10.1103/PhysRevResearch.3.043202
    DORA PSI
  • Ramires A, Lado JL
    Emulating heavy fermions in twisted trilayer graphene
    Physical Review Letters. 2021; 127(2): 026401 (6 pp.). https://doi.org/10.1103/PhysRevLett.127.026401
    DORA PSI
  • Rizzardi Q, Derlet PM, Maaß R
    Microstructural signatures of dislocation avalanches in a high-entropy alloy
    Physical Review Materials. 2021; 5(4): 043604 (10 pp.). https://doi.org/10.1103/PhysRevMaterials.5.043604
    DORA PSI
  • Romantini N, Alam S, Dobitz S, Spillmann M, De Foresta M, Schibli R, et al.
    Exploring the signaling space of a GPCR using bivalent ligands with a rigid oligoproline backbone
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(48): e2108776118 (8 pp.). https://doi.org/10.1073/pnas.2108776118
    DORA PSI
  • Ros V, Müller M
    Fluctuation-driven transitions in localized insulators: intermittent metallicity and path chaos precede delocalization
    Physical Review B. 2021; 104(9): 094205 (21 pp.). https://doi.org/10.1103/PhysRevB.104.094205
    DORA PSI
  • Ryzhkov MV, Enyashin AN, Delley B
    First-principles study on the plutonium ions interaction with diamide molecules in acid solutions
    International Journal of Quantum Chemistry. 2021; 121(16): e26681 (16 pp.). https://doi.org/10.1002/qua.26681
    DORA PSI
  • Ryzhkov MV, Enyashin AN, Delley B
    Plutonium complexes in water: new approach to ab initio modeling
    Radiochimica Acta. 2021; 109(5): 327-342. https://doi.org/10.1515/ract-2020-0091
    DORA PSI
  • Ukleev V, Karube K, Derlet PM, Wang CN, Luetkens H, Morikawa D, et al.
    Frustration-driven magnetic fluctuations as the origin of the low-temperature skyrmion phase in Co7Zn7Mn6
    npj Quantum Materials. 2021; 6(1): 40 (8 pp.). https://doi.org/10.1038/s41535-021-00342-5
    DORA PSI
  • Verdel R, Schmitt M, Huang Y-P, Karpov P, Heyl M
    Variational classical networks for dynamics in interacting quantum matter
    Physical Review B. 2021; 103(16): 165103 (17 pp.). https://doi.org/10.1103/PhysRevB.103.165103
    DORA PSI
  • Voss JH, Nagel J, Rafehi M, Guixà-González R, Malfacini D, Patt J, et al.
    Unraveling binding mechanism and kinetics of macrocyclic Gαq protein inhibitors
    Pharmacological Research. 2021; 173: 105880 (16 pp.). https://doi.org/10.1016/j.phrs.2021.105880
    DORA PSI
  • Wu N, Olechwier AM, Brunner C, Edwards PC, Tsai C-J, Tate CG, et al.
    High-mass MALDI-MS unravels ligand-mediated G protein-coupling selectivity to GPCRs
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(31): e2024146118 (9 pp.). https://doi.org/10.1073/pnas.2024146118
    DORA PSI
  • Xu Y, Das L, Ma JZ, Yi CJ, Nie SM, Shi YG, et al.
    Unconventional transverse transport above and below the magnetic transition temperature in Weyl semimetal EuCd2As2
    Physical Review Letters. 2021; 126(7): 076602 (7 pp.). https://doi.org/10.1103/PhysRevLett.126.076602
    DORA PSI
  • de Groot FMF, Elnaggar H, Frati F, Wang R-pan, Delgado-Jaime MU, van Veenendaal M, et al.
    2p x-ray absorption spectroscopy of 3d transition metal systems
    Journal of Electron Spectroscopy and Related Phenomena. 2021; 249: 147061 (23 pp.). https://doi.org/10.1016/j.elspec.2021.147061
    DORA PSI