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2018
Variational optimization algorithms for uniform matrix product states
Zauner-Stauber, V. (Corresponding author), Vanderstraeten, L., Fishman, M. T., Verstraete, F. & Haegeman, J., 25 Jan 2018, In: Physical Review B. 97, 4, 31 p., 045145.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
2017
A fast finite-difference algorithm for topology optimization of permanent magnets
Abert, C. (Corresponding author), Huber, C., Bruckner, F., Vogler, C., Wautischer, G. & Süss, D., 21 Sept 2017, In: Journal of Applied Physics. 122, 11, 5 p., 113904.Publications: Contribution to journal › Article › Peer Reviewed
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Analytic Interatomic Forces in the Random Phase Approximation
Ramberger, B., Schäfer, T. & Kresse, G. (Corresponding author), 7 Mar 2017, In: Physical Review Letters. 118, 10, 5 p., 106403.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4
Kim, B., Khmelevskyi, S., Mazin, I. I., Agterberg, D. F. & Franchini, C. (Corresponding author), 2017, In: npj Quantum Materials. 2, 1, 7 p., 37.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Anomalous dynamical phase in quantum spin chains with long-range interactions
Homrighausen, I., Abeling, N. O., Zauner-Stauber, V. & Halimeh, J. C., 26 Sept 2017, In: Physical Review B. 96, 10, 7 p., 104436.Publications: Contribution to journal › Article › Peer Reviewed
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Assessing density functionals using many body theory for hybrid perovskites
Bokdam, M., Lahnsteiner, J., Ramberger, B., Schäfer, T. & Kresse, G., 6 Oct 2017, In: Physical Review Letters. 119, 14, 5 p., 145501.Publications: Contribution to journal › Article › Peer Reviewed
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Condensation-driven phase transitions in perturbed string nets
Marien, M. (Corresponding author), Haegeman, J., Fendley, P. & Verstraete, F., 17 Oct 2017, In: Physical Review B. 96, 15, 9 p., 155127.Publications: Contribution to journal › Article › Peer Reviewed
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Dynamical phase diagram of quantum spin chains with long-range interactions
Halimeh, J. C. (Corresponding author) & Zauner-Stauber, V., 26 Oct 2017, In: Physical Review B. 96, 13, 5 p., 134427.Publications: Contribution to journal › Article › Peer Reviewed
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Effective uniaxial anisotropy in easy-plane materials through nanostructuring
Fischbacher, J., Kovacs, A., Oezelt, H., Gusenbauer, M., Suess, D. & Schrefl, T. (Corresponding author), 6 Nov 2017, In: Applied Physics Letters. 111, 19, 4 p., 192407.Publications: Contribution to journal › Article › Peer Reviewed
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Embedding for bulk systems using localized atomic orbitals
Libisch, F. (Corresponding author), Marsman, M., Burgdörfer, J. & Kresse, G., 21 Jul 2017, In: Journal of Chemical Physics. 147, 3, 7 p., 034110.Publications: Contribution to journal › Article › Peer Reviewed
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Fieldlike and Dampinglike Spin-Transfer Torque in Magnetic Multilayers
Abert, C. (Corresponding author), Sepehri-Amin, H., Bruckner, F., Vogler, C., Hayashi, M. & Süss, D., 12 May 2017, In: Physical Review Applied. 7, 5, 7 p., 054007.Publications: Contribution to journal › Article › Peer Reviewed
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GW100: A Plane Wave Perspective for Small Molecules
Maggio, E., Liu, P., van Setten, M. J. & Kresse, G. (Corresponding author), Feb 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 635-648 14 p.Publications: Contribution to journal › Article › Peer Reviewed
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GW Vertex Corrected Calculations for Molecular Systems
Maggio, E. (Corresponding author) & Kresse, G., Oct 2017, In: Journal of Chemical Theory and Computation. 13, 10, p. 4765-4778 14 p.Publications: Contribution to journal › Article › Peer Reviewed
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Highly Parallel Demagnetization Field Calculation Using the Fast Multipole Method on Tetrahedral Meshes with Continuous Sources
Palmesi, P. (Corresponding author), Exl, L., Bruckner, F., Abert, C. & Süss, D., 15 Nov 2017, In: Journal of Magnetism and Magnetic Materials. 442, p. 409-416 8 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt
Wolloch, M. (Corresponding author), Süss, D. & Mohn, P., 7 Sept 2017, In: Physical Review B. 96, 10, 8 p., 104408.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Interaction effects in a microscopic quantum wire model with strong spin-orbit interaction
Winkler, G. W. (Corresponding author), Ganahl, M., Schuricht, D., Evertz, H. G. & Andergassen, S., Jun 2017, In: New Journal of Physics. 19, 16 p., 063009.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Inverse patchy colloids: Synthesis, modeling and self-organization
Bianchi, E. (Corresponding author), van Oostrum, P. D. J., Likos, C. N. & Kahl, G., Jul 2017, In: Current Opinion in Colloid & Interface Science. 30, p. 8-15 8 p.Publications: Contribution to journal › Article › Peer Reviewed
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Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models
Sega, M. & Dellago, C. (Corresponding author), 20 Apr 2017, In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 121, 15, p. 3798-3803 6 p.Publications: Contribution to journal › Article › Peer Reviewed
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Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach
Sander, T. (Corresponding author) & Kresse, G., 14 Feb 2017, In: Journal of Chemical Physics. 146, 6, 13 p., 064110.Publications: Contribution to journal › Article › Peer Reviewed
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Matrix product unitaries: structure, symmetries, and topological invariants
Cirac, J. I., Perez-Garcia, D., Schuch, N. (Corresponding author) & Verstraete, F., 17 Aug 2017, In: Journal of Statistical Mechanics: Theory and Experiment. 2017, 37 p., 083105.Publications: Contribution to journal › Article › Peer Reviewed
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NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
de Wijs, G. A. (Corresponding author), Laskowski, R., Blaha, P., Havenith, R. W. A., Kresse, G. & Marsman, M., 14 Feb 2017, In: Journal of Chemical Physics. 146, 6, 11 p., 064115.Publications: Contribution to journal › Article › Peer Reviewed
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Numerical evidence for thermally induced monopoles
Wirnsberger, P., Fijan, D., Lightwood, R. A., Šarić, A., Dellago, C. & Frenkel, D. (Corresponding author), 9 May 2017, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 114, 19, p. 4911-4914 4 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Polaron-Driven Surface Reconstructions
Reticcioli, M., Setvin, M. (Corresponding author), Hao, X., Flauger, P., Kresse, G., Schmid, M., Diebold, U. & Franchini, C. (Corresponding author), 25 Sept 2017, In: Physical Review X. 7, 3, 10 p., 031053.Publications: Contribution to journal › Article › Peer Reviewed
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Prethermalization and persistent order in the absence of a thermal phase transition
Halimeh, J. C., Zauner-Stauber, V., McCulloch, I. P., de Vega, I., Schollwoeck, U. & Kastner, M., 6 Jan 2017, In: Physical Review B. 95, 2, 7 p., 024302.Publications: Contribution to journal › Article › Peer Reviewed
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Probing the anomalous dynamical phase in long-range quantum spin chains through Fisher-zero lines
Zauner-Stauber, V. & Halimeh, J. C., 14 Dec 2017, In: Physical Review E. 96, 6, 8 p., 062118.Publications: Contribution to journal › Article › Peer Reviewed
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Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
Al-Hamdani, Y. S., Rossi, M., Alfè, D., Tsatsoulis, T., Ramberger, B., Brandenburg, J. G., Zen, A., Kresse, G., Grüneis, A., Tkatchenko, A. & Michaelides, A., 28 Jul 2017, In: Journal of Chemical Physics. 147, 4, 13 p., 044710.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Quantum Gross-Pitaevskii Equation
Haegeman, J., Draxler, D., Stojevic, V., Cirac, J. I., Osborne, T. J. & Verstraete, F., 28 Jul 2017, In: SciPost Physics. 3, 18 p., 006.Publications: Contribution to journal › Article › Peer Reviewed
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Real-time simulation of the Schwinger effect with matrix product states
Buyens, B., Haegeman, J., Hebenstreit, F., Verstraete, F. & Van Acoleyen, K., 1 Dec 2017, In: Physical Review D. 96, 11, 15 p., 114501.Publications: Contribution to journal › Article › Peer Reviewed
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Significant reduction of critical currents in MRAM designs using dual free layer with perpendicular and in-plane anisotropy
Süss, D., Vogler, C., Bruckner, F., Sepehri-Amin, H. & Abert, C., 2017, In: Applied Physics Letters. 110, 25, 5 p., 252408.Publications: Contribution to journal › Article › Peer Reviewed
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The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory
Steenbergen, K. G., Mewes, J.-M., Pasteka, L. F., Gaggeler, H. W., Kresse, G., Pahl, E. & Schwerdtfeger, P. (Corresponding author), 28 Dec 2017, In: Physical Chemistry Chemical Physics. 19, 48, p. 32286-32295 10 p.Publications: Contribution to journal › Article › Peer Reviewed
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2016
Anisotropic effective interactions and stack formation in mixtures of semiflexible ring polymers
Poier, P. (Corresponding author), Bacova, P., Moreno, A. J., Likos, C. N. & Blaak, R., 2016, In: Soft Matter. 12, 21, p. 4805-4820 16 p.Publications: Contribution to journal › Article › Peer Reviewed
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Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling
Borrero, E. E. & Dellago, C. (Corresponding author), Oct 2016, In: European Physical Journal. Special Topics. 225, 8-9, p. 1609-1620 12 p.Publications: Contribution to journal › Article › Peer Reviewed
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Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys
Steiner, S. (Corresponding author), Khmelevskyi, S., Marsman, M. & Kresse, G., 23 Jun 2016, In: Physical Review B. 93, 22, 6 p., 224425.Publications: Contribution to journal › Article › Peer Reviewed
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Concentration-induced planar-to-homeotropic anchoring transition of stiff ring polymers on hard walls
Poier, P., Egorov, S. A., Likos, C. N. & Blaak, R. (Corresponding author), 2016, In: Soft Matter. 12, 38, p. 7983-7994 12 p.Publications: Contribution to journal › Article › Peer Reviewed
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Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation
Maggio, E. & Kresse, G. (Corresponding author), 7 Jun 2016, In: Physical Review B. 93, 23, 12 p., 235113.Publications: Contribution to journal › Article › Peer Reviewed
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Cubic scaling GW: Towards fast quasiparticle calculations
Liu, P. (Corresponding author), Kaltak, M., Klimes, J. & Kresse, G., 5 Oct 2016, In: Physical Review B. 94, 16, 13 p., 165109.Publications: Contribution to journal › Article › Peer Reviewed
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Direct Measurement of Photon Recoil from a Levitated Nanoparticle
Jain, V. (Corresponding author), Gieseler, J., Moritz, C., Dellago, C., Quidant, R. & Novotny, L., 13 Jun 2016, In: Physical Review Letters. 116, 24, 5 p., 243601.Publications: Contribution to journal › Article › Peer Reviewed
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Effect of entropy on the nucleation of cavitation bubbles in water under tension
Menzl, G. (Corresponding author) & Dellago, C., 21 Dec 2016, In: Journal of Chemical Physics. 145, 21, 7 p., 211918.Publications: Contribution to journal › Article › Peer Reviewed
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Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique
Liu, P., Reticcioli, M., Kim, B., Continenza, A., Kresse, G., Sarma, D. D., Chen, X.-Q. & Franchini, C. (Corresponding author), 28 Nov 2016, In: Physical Review B. 94, 19, 9 p., 195145.Publications: Contribution to journal › Article › Peer Reviewed
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Heterogeneous Crystallization on Pairs of Pre-Structured Seeds
Jungblut, S. (Corresponding author) & Dellago, C., 1 Sept 2016, In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 120, 34, p. 9230-9239 10 p.Publications: Contribution to journal › Article › Peer Reviewed
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How van der Waals interactions determine the unique properties of water
Morawietz, T. (Corresponding author), Singraber, A., Dellago, C. & Behler, J., 26 Jul 2016, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 113, 30, p. 8368-8373 6 p.Publications: Contribution to journal › Article › Peer Reviewed
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Magnetoelectric spectroscopy of Andreev bound states in Josephson quantum dots
Wentzell, N. (Corresponding author), Florens, S., Meng, T., Meden, V. & Andergassen, S., 30 Aug 2016, In: Physical Review B. 94, 8, 14 p., 085151.Publications: Contribution to journal › Article › Peer Reviewed
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Molecular mechanism for cavitation in water under tension
Menzl, G., Gonzalez, M. A., Geiger, P., Caupin, F., Abascal, J. L. F., Valeriani, C. & Dellago, C. (Corresponding author), 29 Nov 2016, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 113, 48, p. 13582-13587 6 p.Publications: Contribution to journal › Article › Peer Reviewed
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Non-equilibrium simulations of thermally induced electric fields in water
Wirnsberger, P. (Corresponding author), Fijan, D., Saric, A., Neumann, M., Dellago, C. & Frenkel, D., 14 Jun 2016, In: Journal of Chemical Physics. 144, 22, 16 p., 224102.Publications: Contribution to journal › Article › Peer Reviewed
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Nucleation and structural growth of cluster crystals
Leitold, C. (Corresponding author) & Dellago, C., 21 Aug 2016, In: Journal of Chemical Physics. 145, 7, 13 p., 074504.Publications: Contribution to journal › Article › Peer Reviewed
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Reproducibility in density functional theory calculations of solids
Lejaeghere, K. (Corresponding author), Bihlmayer, G., Bjoerkman, T., Blaha, P., Bluegel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F. & Genovese, L. & 49 others, , 25 Mar 2016, In: Science. 351, 6280, p. 1415 7 p., aad3000.Publications: Contribution to journal › Article › Peer Reviewed
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Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
Bokdam, M., Sander, T., Stroppa, A., Picozzi, S., Sarma, D. D., Franchini, C. & Kresse, G., 28 Jun 2016, In: Scientific Reports. 6, 8 p., 28618.Publications: Contribution to journal › Article › Peer Reviewed
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Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective
Lahnsteiner, J., Kresse, G., Kumar, A., Sarma, D. D., Franchini, C. & Bokdam, M., 28 Dec 2016, In: Physical Review B. 94, 21, 10 p., 214114 .Publications: Contribution to journal › Article › Peer Reviewed
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S-shooting: A Bennett-Chandler-like method for the computation of rate constants from committor trajectories
Menzl, G., Singraber, A. & Dellago, C., 2016, In: Faraday Discussions. 195, p. 345-364 20 p.Publications: Contribution to journal › Article › Peer Reviewed
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2015
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT
Liu, P., Khmelevskyi, S., Kim, B., Marsman, M., Li, D., Chen, X.-Q., Sarma, D. D., Kresse, G. & Franchini, C. (Corresponding author), 19 Aug 2015, In: Physical Review B. 92, 5, 6 p., 054428.Publications: Contribution to journal › Article › Peer Reviewed