Publications per year
Publications per year
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2025
Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation
Si, L., Liu, P. & Franchini, C., Jan 2025, In: Physical Review Materials. 9, 1, 21 p., 015001.Publications: Contribution to journal › Article › Peer Reviewed
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2021
Advanced First-Principle Modeling of RelativisticRuddlesden—Popper Strontium Iridates
Liu, P. & Franchini, C., 2 Mar 2021, In: Applied Sciences (Switzerland). 11, 6, 26 p., 2527.Publications: Contribution to journal › Review › Peer Reviewed
Open Access -
Characterizing Topological Order with Matrix Product Operators
Şahinoğlu, M. B., Williamson, D., Bultinck, N., Mariën, M., Haegeman, J., Schuch, N. & Verstraete, F., Feb 2021, In: Annales Henri Poincare. 22, 2, p. 563–592 30 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Micromagnetism
Exl, L., Suess, D. & Schrefl, T., 2021, Handbook of Magnetism and Magnetic Materials. Coey, J. M. D. & Parkin, S. S. P. (eds.). 1. ed. Cham: Springer International Publishing AG , Vol. 1. p. 347-390 44 p.Publications: Contribution to book › Chapter › Peer Reviewed
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2020
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Liu, P., Franchini, C., Marsman, M. & Kresse, G., 1 Jan 2020, In: Journal of Physics: Condensed Matter. 32, 1, p. 015502 11 p., 015502.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3
Liu, P., He, J., Kim, B., Khmelevskyi, S., Toschi, A., Kresse, G. & Franchini, C., 15 Apr 2020, In: Physical Review Materials. 4, 4, 10 p., 045001.Publications: Contribution to journal › Article › Peer Reviewed
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Osmates on the Verge of a Hund's-Mott Transition: The Different Fates of NaOsO3 and LiOsO3
Springer, D., Kim, B., Liu, P., Khmelevskyi, S., Adler, S., Capone, M., Sangiovanni, G., Franchini, C. & Toschi, A., 16 Oct 2020, In: Physical Review Letters. 125, 16, 6 p., 166402.Publications: Contribution to journal › Article › Peer Reviewed
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Small Polarons in Transition Metal Oxides
Reticcioli, M., Diebold, U., Kresse, G. & Franchini, C., 1 Jan 2020, Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition. Springer International Publishing AG , p. 1035-1073 39 p.Publications: Contribution to book › Chapter › Peer Reviewed
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2019
Ab initio thermodynamics of liquid and solid water
Cheng, B., Engel, E. A., Behler, J., Dellago, C. & Ceriotti, M., 22 Jan 2019, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 116, 4, p. 1110-1115 6 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations
Qin, L., Dellago, C. & Kozeschnik, E., 7 Mar 2019, In: Journal of Chemical Physics. 150, 9, 11 p., 094114.Publications: Contribution to journal › Article › Peer Reviewed
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Controlled self-aggregation of polymer-based nanoparticles employing shear flow and magnetic fields
Toneian, D., Likos, C. N. & Kahl, G., 19 Jun 2019, In: Journal of Physics: Condensed Matter. 21, 24, 6 p., 24LT02.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3
Dobrovits, S., Kim, B., Reticcioli, M., Toschi, A., Khmelevskyi, S. & Franchini, C., 19 Jun 2019, In: Journal of Physics: Condensed Matter. 31, 24, 6 p., 244002.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Influence of changes in electronic structure on magnetocrystalline anisotropy of YCo5 and related compounds
Asali, A., Fidler, J. & Suess, D., 1 Sept 2019, In: Journal of Magnetism and Magnetic Materials. 485, p. 61-68 8 p.Publications: Contribution to journal › Article › Peer Reviewed
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Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110)
Reticcioli, M., Sokolovic, I., Schmid, M., Diebold, U., Setvin, M. & Franchini, C., 9 Jan 2019, In: Physical Review Letters. 122, 1, 6 p., 016805.Publications: Contribution to journal › Article › Peer Reviewed
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Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
Singraber, A., Behler, J. & Dellago, C., 12 Mar 2019, In: Journal of Chemical Theory and Computation. 15, 3, p. 1827-1840 14 p.Publications: Contribution to journal › Article › Peer Reviewed
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Parallel Multistream Training of High-Dimensional Neural Network Potentials
Singraber, A., Morawietz, T., Behler, J. & Dellago, C., May 2019, In: Journal of Chemical Theory and Computation. 15, 5, p. 3075-3092 18 p.Publications: Contribution to journal › Article › Peer Reviewed
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RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
Ramberger, B., Sukurma, Z., Schäfer, T. & Kresse, G., Dec 2019, In: Journal of Chemical Physics. 151, 21, p. 214106 11 p., 214106.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory
Hummel, F., Grüneis, A., Kresse, G. & Ziesche, P., May 2019, In: Journal of Chemical Theory and Computation. 15, 5, p. 3223-3236 14 p.Publications: Contribution to journal › Article › Peer Reviewed
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Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
Belviso, F., Claerbout, V. E. P., Comas-Vives, A., Dalal, N. S., Fan, F. R., Filippetti, A., Fiorentini, V., Foppa, L., Franchini, C., Geisler, B., Ghiringhelli, L. M., Groß, A., Hu, S., Íñiguez, J., Kauwe, S. K., Musfeldt, J. L., Nicolini, P., Pentcheva, R., Polcar, T., Ren, W., & 15 others, 18 Nov 2019, In: Inorganic Chemistry. 58, 22, p. 14939-14980 42 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
2018
Ab initio study of ABiO(3) (A = Ba, Sr, Ca) under high pressure
Smolyanyuk, A., Franchini, C. & Boeri, L., 27 Sept 2018, In: Physical Review B. 98, 11, 8 p., 115158.Publications: Contribution to journal › Article › Peer Reviewed
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A repulsive skyrmion chain as a guiding track for a racetrack memory
Suess, D., Vogler, C., Bruckner, F., Heistracher, P. & Abert, C., Nov 2018, In: AIP Advances. 8, 11, 8 p., 115301.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
A Shape-Induced Orientation Phase within 3D Nanocrystal Solids
Burian, M., Karner, C., Yarema, M., Heiss, W., Amenitsch, H., Dellago, C. & Lechner, R. T., 9 Aug 2018, In: Advanced Materials. 30, 32, 7 p., 1802078.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Back-Hopping in Spin-Transfer-Torque Devices: Possible Origin and Countermeasures
Abert, C., Sepehri-Amin, H., Bruckner, F., Vogler, C., Hayashi, M. & Suess, D., 8 May 2018, In: Physical Review Applied. 9, 5, 7 p., 054010.Publications: Contribution to journal › Article › Peer Reviewed
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Beyond the quasiparticle approximation: Fully self-consistent GW calculations
Grumet, M., Liu, P., Kaltak, M., Klimes, J. & Kresse, G., 29 Oct 2018, In: Physical Review B. 98, 15, 9 p., 155143.Publications: Contribution to journal › Article › Peer Reviewed
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Charge self-consistent many-body corrections using optimized projected localized orbitals
Schüler, M., Peil, O. E., Kraberger, G. J., Pordzik, R., Marsman, M., Kresse, G., Wenling, T. O. & Aichhorn, M., 28 Nov 2018, In: Journal of Physics: Condensed Matter. 30, 47, 10 p., 475901.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Converged GW quasiparticle energies for transition metal oxide perovskites
Ergönenc, Z., Kim, B., Liu, P., Kresse, G. & Franchini, C., 5 Feb 2018, In: Physical Review Materials. 2, 2, 16 p., 024601.Publications: Contribution to journal › Article › Peer Reviewed
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Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments
Khmelevskyi, S., Kresse, G. & Mohn, P., 20 Sept 2018, In: Physical Review B. 98, 12, 8 p., 125205.Publications: Contribution to journal › Article › Peer Reviewed
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Density anomaly of water at negative pressures from first principles
Singraber, A., Morawietz, T., Behler, J. & Dellago, C., 27 Jun 2018, In: Journal of Physics: Condensed Matter. 30, 25, 7 p., 254005.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride
Karsai, F., Humer, M., Espen, F-L., Peter, B. & Kresse, G., 26 Dec 2018, In: Physical Review B. 98, 23, 10 p., 235205.Publications: Contribution to journal › Article › Peer Reviewed
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Efficient Bethe-Salpeter equation treatment in dynamical mean-field theory
Tagliavini, A., Hummel, S., Wentzell, N., Andergassen, S., Toschi, A. & Rohringer, G., 22 Jun 2018, In: Physical Review B. 97, 23, 17 p., 235140.Publications: Contribution to journal › Article › Peer Reviewed
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Efficient micromagnetic modelling of spin-transfer torque and spin-orbit torque
Abert, C., Bruckner, F., Vogler, C. & Suess, D., May 2018, In: AIP Advances. 8, 5, 6 p., 056008.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Faster methods for contracting infinite two-dimensional tensor networks
Fishman, M. T., Vanderstraeten, L., Zauner-Stauber, V., Haegeman, J. & Verstraete, F., 26 Dec 2018, In: Physical Review B. 98, 23, 17 p., 235148.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Fermionic projected entangled-pair states and topological phases
Bultinck, N., Williamson, D. J., Haegeman, J. & Verstraete, F., 12 Jan 2018, In: Journal of Physics A: Mathematical and Theoretical. 51, 2, 41 p., 025202.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Formation and dynamics of small polarons on the rutile TiO2(110) surface
Reticcioli, M., Setvin, M., Schmid, M., Diebold, U. & Franchini, C., 20 Jul 2018, In: Physical Review B. 98, 4, 14 p., 045306.Publications: Contribution to journal › Article › Peer Reviewed
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Global Anomaly Detection in Two-Dimensional Symmetry-Protected Topological Phases
Bultinck, N., Vanhove, R., Haegeman, J. & Verstraete, F., 10 Apr 2018, In: Physical Review Letters. 120, 15, 6 p., 156601.Publications: Contribution to journal › Article › Peer Reviewed
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Influence of surface atomic structure demonstrated on oxygen incorporation mechanism at a model perovskite oxide
Riva, M., Kubicek, M., Hao, X., Franceschi, G., Gerhold, S., Schmid, M., Hutter, H., Fleig, J., Franchini, C., Yildiz, B. & Diebold, U., 13 Sept 2018, In: Nature Communications. 9, 1, 9 p., 3710.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling
Schäfer, T., Ramberger, B. & Kresse, G., 14 Feb 2018, In: Journal of Chemical Physics. 148, 6, 9 p., 064103.Publications: Contribution to journal › Article › Peer Reviewed
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Melting Si: Beyond Density Functional Theory
Dorner, F., Sukurma, Z., Dellago, C. & Kresse, G., 6 Nov 2018, In: Physical Review Letters. 121, 19, 5 p., 195701.Publications: Contribution to journal › Article › Peer Reviewed
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Molecular dynamics simulations of inverse patchy colloids
Ferrari, S., Kahl, G. & Bianchi, E., 28 Mar 2018, In: European Physical Journal E. 41, 3, 5 p., 43.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Polarity compensation mechanisms on the perovskite surface KTaO3(001)
Setvin, M., Reticcioli, M., Poelzleitner, F., Hulva, J., Schmid, M., Boatner, L. A., Franchini, C. & Diebold, U., 2 Feb 2018, In: Science. 359, 6375, p. 572-575 4 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Quasiparticles in Quantum Spin Chains with Long-Range Interactions
Vanderstraeten, L., Van Damme, M., Büchler, H. P. & Verstraete, F., 31 Aug 2018, In: Physical Review Letters. 121, 9, 6 p., 090603.Publications: Contribution to journal › Article › Peer Reviewed
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Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates
Liu, P., Kim, B., Chen, X-Q., Sarma, D. D., Kresse, G. & Franchini, C., 31 Jul 2018, In: Physical Review Materials. 2, 7, 13 p., 075003.Publications: Contribution to journal › Article › Peer Reviewed
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Residual entropies for three-dimensional frustrated spin systems with tensor networks
Vanderstraeten, L., Vanhecke, B. & Verstraete, F., 29 Oct 2018, In: Physical Review E. 98, 4, 8 p., 042145.Publications: Contribution to journal › Article › Peer Reviewed
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Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques
Qin, L., Redermeier, A., Dellago, C., Kozeschnik, E. & Karner, C., 15 Oct 2018, In: Acta Materialia. 159, p. 429-438 10 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Self-assembly of magnetically functionalized star-polymer nano-colloids
Likos, C. & Blaak, R., 12 Jan 2018, In: European Physical Journal E. 41, 1, 11 p., 3.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Solid-state electron spin lifetime limited by phononic vacuum modes
Astner, T., Gugler, J., Angerer, A., Wald, S., Putz, S., Mauser, N. J., Trupke, M., Sumiya, H., Onoda, S., Isoya, J., Schmiedmayer, J., Mohn, P. & Majer, J., Apr 2018, In: Nature Materials. 17, 4, p. 313-317 5 p.Publications: Contribution to journal › Article › Peer Reviewed
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Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
Kim, B., Liu, P., Tomczak, J. M. & Franchini, C., 16 Aug 2018, In: Physical Review B. 98, 7, 9 p., 075130.Publications: Contribution to journal › Article › Peer Reviewed
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Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
Cheng, B., Dellago, C. & Ceriotti, M., 7 Dec 2018, In: Physical Chemistry Chemical Physics. 20, 45, p. 28732-28740 9 p.Publications: Contribution to journal › Article › Peer Reviewed
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Theoretical Prediction of Thermal Polarization
Wirnsberger, P., Dellago, C., Frenkel, D. & Reinhardt, A., 1 Jun 2018, In: Physical Review Letters. 120, 22, 6 p., 226001.Publications: Contribution to journal › Article › Peer Reviewed
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Thermal stability of metastable magnetic skyrmions: Entropic narrowing and significance of internal eigenmodes
Desplat, L., Suess, D., Kim, J-V. & Stamps, R. L., 4 Oct 2018, In: Physical Review B. 98, 13, 13 p., 134407.Publications: Contribution to journal › Article › Peer Reviewed