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Publications 2017

Abert, C., Huber, C., Bruckner, F., Vogler, C., Wautischer, G., Suess, D., 2017a. A fast finite-difference algorithm for topology optimization of permanent magnets. JOURNAL OF APPLIED PHYSICS 122, 113904. DOI: 10.1063/1.4998532, P12

Abert, C., Sepehri-Amin, H., Bruckner, F., Vogler, C., Hayashi, M., Suess, D., 2017b. Fieldlike and Dampinglike Spin-Transfer Torque in Magnetic Multilayers. PHYSICAL REVIEW APPLIED 7, 054007. DOI: 10.1103/PhysRevApplied.7.054007, P12

Al-Hamdani, Y.S., Rossi, M., Alfe, D., Tsatsoulis, T., Ramberger, B., Brandenburg, J.G., Zen, A., Kresse, G., Grueneis, A., Tkatchenko, A., Michaelides, A., 2017. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. JOURNAL OF CHEMICAL PHYSICS 147, 044710. DOI: 10.1063/1.4985878, P02

Bachleitner-Hofmann, A., Bergmair, B., Schrefl, T., Satz, A., Suess, D., 2017. Soft Magnetic Properties of Thin Nanocrystalline Particles Due to the Interplay of Random and Coherent Anisotropies. IEEE TRANSACTIONS ON MAGNETICS 53, 2002806. DOI: 10.1109/TMAG.2017.2695580, P12

Battiato, M., Zlatic, V., Held, K., 2017. Boltzmann approach to high-order transport: The nonlinear and nonlocal responses. PHYSICAL REVIEW B 95, 235137. DOI: 10.1103/PhysRevB.95.235137, P03

Bauernfeind, D., Zingl, M., Triebl, R., Aichhorn, M., Evertz, H.G., 2017. Fork Tensor-Product States: Efficient Multiorbital Real-Time DMFT Solver. PHYSICAL REVIEW X 7, 031013. DOI: 10.1103/PhysRevX.7.031013, P15

Bianchi, E., van Oostrum, P.D.J., Likos, C.N., Kahl, G., 2017. Inverse patchy colloids: Synthesis, modeling and self-organization. CURRENT OPINION IN COLLOID & INTERFACE SCIENCE 30, 8. DOI: 10.1016/j.cocis.2017.03.010, P14

Bokdam, M., Lahnsteiner, J., Ramberger, B., Schaefer, T., Kresse, G., 2017. Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites. PHYSICAL REVIEW LETTERS 119, 145501. DOI: 10.1103/PhysRevLett.119.145501, P02

Bultinck, N., Marien, M., Williamson, D.J., Sahinoglu, M.B., Haegeman, J., Verstraete, F., 2017. Anyons and matrix product operator algebras. ANNALS OF PHYSICS 378, 183. DOI: 10.1016/j.aop.2017.01.004, P04

Bultinck, N., Williamson, D.J., Haegeman, J., Verstraete, F., 2017. Fermionic matrix product states and one-dimensional topological phases. PHYSICAL REVIEW B 95, 075108. DOI: 10.1103/PhysRevB.95.075108, P04

Buyens, B., Haegeman, J., Hebenstreit, F., Verstraete, F., Van Acoleyen, K., 2017a. Real-time simulation of the Schwinger effect with matrix product states. PHYSICAL REVIEW D 96, 114501. DOI: 10.1103/PhysRevD.96.114501, P04

Buyens, B., Montangero, S., Haegeman, J., Verstraete, F., Van Acoleyen, K., 2017b. Finite-representation approximation of lattice gauge theories at the continuum limit with tensor networks. PHYSICAL REVIEW D 95, 094509. DOI: 10.1103/PhysRevD.95.094509, P04

Chizhova, L.A., Libisch, F., Burgdorfer, J., 2017. High-harmonic generation in graphene: Interband response and the harmonic cutoff. PHYSICAL REVIEW B 95, 085436. DOI: 10.1103/PhysRevB.95.085436, P05

Cirac, J.I., Perez-Garcia, D., Schuch, N., Verstraete, F., 2017. Matrix product density operators: Renormalization fixed points and boundary theories. ANNALS OF PHYSICS 378, 100. DOI: 10.1016/j.aop.2016.12.030, P04

Das, T., Roccuefelte, X., Laskowski, R., Lajaunie, L., Jobic, S., Blaha, P., Schwarz, K., 2017. Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material. CHEMISTRY OF MATERIALS 29, 3380. DOI: 10.1021/acs.chemmater.6b02261, P07

de Wijs, G.A., Laskowski, R., Blaha, P., Havenith, R.W.A., Kresse, G., Marsman, M., 2017. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. J. Chem. Phys. 146, 064115. DOI:10.1063/1.4975122P02 & P07

Donsa, S., Hofstaetter, H., Koch, O., Burgdoerfer, J., Brezinova, I., 2017. Long-time expansion of a Bose-Einstein condensate: Observability of Anderson localization. PHYSICAL REVIEW A 96, 043630. DOI: 10.1103/PhysRevA.96.043630, P05

Dorda, A., Sorantin, M., von der Linden, W., Arrigoni, E., 2017. Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation. NEW JOURNAL OF PHYSICS 19, 063005. DOI: 10.1088/1367-2630/aa6ccc, P03

Draxler, D., Haegeman, J., Verstraete, F., Rizzi, M., 2017. Continuous matrix product states with periodic boundary conditions and an application to atomtronics. PHYSICAL REVIEW B 95, 045145. DOI: 10.1103/PhysRevB.95.045145, P04

Drchal, V., Kudrnovsky, J., Wagenknecht, D., Turek, I., Khmelevskyi, S., 2017. Transport properties of iron at Earth’s core conditions: The effect of spin disorder. PHYSICAL REVIEW B 96, 024432. DOI: 10.1103/PhysRevB.96.024432, P09 & P15

Exl, L., 2017. A GPU accelerated and error-controlled solver for the unbounded Poisson equation in three dimensions. Computer Physics Communications. DOI:10.1016/j.cpc.2017.08.014, P06 & P12

Exl, L., Mauser, N.J., Schrefl, T., Suess, D., 2017. The extrapolated explicit midpoint scheme for variable order and step size controlled integration of the Landau–Lifschitz–Gilbert equation. J. Comput. Phys. 346, 14–24. DOI:10.1016/j.jcp.2017.06.005, P06 & P12

Ferrari, S., Bianchi, E., Kahl, G., 2017. Spontaneous assembly of a hybrid crystal-liquid phase in inverse patchy colloid systems. NANOSCALE 9, 1956. DOI: 10.1039/c6nr07987c, P14

Fischbacher, J., Kovacs, A., Oezelt, H., Schrefl, T., Exl, L., Fidler, J., Suess, D., Sakuma, N., Yano, M., Kato, A., Shoji, T., Manabe, A., 2017. Nonlinear conjugate gradient methods in micromagnetics. AIP Advances 7, 045310. DOI:10.1063/1.4981902, P06 & P12

Fischbacher, J., Kovacs, A., Oezelt, H., Gusenbauer, M., Schrefl, T., Exl, L., Givord, D., Dempsey, N.M., Zimanyi, G., Winklhofer, M., Hrkac, G., Chantrell, R., Sakuma, N., Yano, M., Kato, A., Shoji, T., Manabe, A., 2017. On the limits of coercivity in permanent magnets. Appl. Phys. Lett. 111, 072404. DOI:10.1063/1.4999315, P06 & P12

Fischbacher, J., Kovacs, A., Oezelt, H., Gusenbauer, M., Suess, D., Schrefl, T., 2017b. Effective uniaxial anisotropy in easy-plane materials through nanostructuring. APPLIED PHYSICS LETTERS 111, 192407. DOI: 10.1063/1.4997816, P06 & P12

Haegeman, J., Verstraete, F., 2017. Diagonalizing Transfer Matrices and Matrix Product Operators: A Medley of Exact and Computational Methods. Annu. Rev. Condens. Matter Phys. 8, 355–406. DOI:10.1146/annurev-conmatphys-031016-025507P04

Haegeman, J., Draxler, D., Stojevic, V., Cirac, J.I., Osborne, T.J., Verstraete, F., 2017. Quantum Gross-Pitaevskii Equation. SCIPOST PHYSICS 3, 006. DOI: 10.21468/SciPostPhys.3.1.006, P04

He, J., Franchini, C., Rondinelli, J.M., 2017. Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering. CHEMISTRY OF MATERIALS 29, 2445. DOI: 10.1021/acs.chemmater.6b03486, P15

Jiang, W.-C., Nagele, S., Burgdorfer, J., 2017. Observing electron-correlation features in two-photon double ionization of helium. PHYSICAL REVIEW A 96, 053422. DOI: 10.1103/PhysRevA.96.053422, P05

Kalantari, L., Blaha, P., Khoo, K.H., Laskowski, R., 2017. Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds. JOURNAL OF PHYSICAL CHEMISTRY C 121, 28454. DOI: 10.1021/acs.jpcc.7b10080, P07

Karsai, F., Tran, F., Blaha, P., 2017. On the importance of local orbitals using second energy derivatives for d and f electrons. COMPUTER PHYSICS COMMUNICATIONS 220, 230. DOI: 10.1016/j.cpc.2017.07.008, P07

Khmelevskyi, S., Simon, E., Szunyogh, L., Mohn, P., 2017. Microscopic origin of ferro-antiferromagnetic transition upon non-magnetic substitution in Ru-2(Mn1-xVx)Ge full Heusler alloys. JOURNAL OF ALLOYS AND COMPOUNDS 692, 178. DOI: 10.1016/j.jallcom.2016.09.017, P09

Khoo, K.H., Laskowski, R., Blaha, P., 2017. Computational Study of Al and Sc NMR Shielding in Metallic ScTT’Al Heusler Phases. JOURNAL OF PHYSICAL CHEMISTRY C 121, 12398. DOI: 10.1021/acs.jpcc.7b03494, P07

Kim, B., Khmelevskyi, S., Mazin, I.I., Agterberg, D.F., Franchini, C., 2017a. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. NPJ QUANTUM MATERIALS 2, 37. DOI: 10.1038/s41535-017-0041-8, P15

Kim, B., Khmelevskyi, S., Mazin, I.I., Agterberg, D.F., Franchini, C., 2017a. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. NPJ QUANTUM MATERIALS 2, 37. DOI: 10.1038/s41535-017-0041-8, P15

Kim, B., Khmelevskyi, S., Mohn, P., Franchini, C., 2017b. Competing magnetic interactions in a spin-1/2 square lattice: Hidden order in Sr2VO4. PHYSICAL REVIEW B 96, 180405. DOI: 10.1103/PhysRevB.96.180405, P09 & P15

Lackner, F., Březinová, I., Sato, T., Ishikawa, K.L., Burgdörfer, J., 2017. High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory. Phys. Rev. A 95, 033414. DOI:10.1103/PhysRevA.95.033414, arXiv:1611.00888, P05

Larimian, S., Lemell, C., Stummer, V., Geng, J.-W., Roither, S., Kartashov, D., Zhang, L., Wang, M.-X., Gong, Q., Peng, L.-Y., Yoshida, S., Burgdorfer, J., Baltuska, A., Kitzler, M., Xie, X., 2017. Localizing high-lying Rydberg wave packets with two-color laser fields. PHYSICAL REVIEW A 96, 021403. DOI: 10.1103/PhysRevA.96.021403, P05

Laskowski, R., Khoo, K.H., Haarmann, F., Blaha, P., 2017. Computational Study of Ga NMR Shielding in Metallic Gallides. JOURNAL OF PHYSICAL CHEMISTRY C 121, 753. DOI: 10.1021/acs.jpcc.6b11210, P07

Libisch, F., Hisch, T., Glattauer, R., Chizhova, L.A., Burgdoerfer, J., 2017a. Veselago lens and Klein collimator in disordered graphene. JOURNAL OF PHYSICS-CONDENSED MATTER 29, 114002. DOI: 10.1088/1361-648X/aa565e, P05

Libisch, F., Marsman, M., Burgdoerfer, J., Kresse, G., 2017b. Embedding for bulk systems using localized atomic orbitals. JOURNAL OF CHEMICAL PHYSICS 147, 034110. DOI:10.1063/1.4993795, P02 & P05

Maggio, E., Kresse, G., 2017. GW Vertex Corrected Calculations for Molecular Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 4765. DOI: 10.1021/acs.jctc.7b00586, P02

Maggio, E., Liu, P., van Setten, M.J., Kresse, G., 2017. GW100: A Plane Wave Perspective for Small Molecules. J. Chem. Theory Comput. 13, 635–648. DOI:10.1021/acs.jctc.6b01150P02

Marien, M., Haegeman, J., Fendley, P., Verstraete, F., 2017. Condensation-driven phase transitions in perturbed string nets. PHYSICAL REVIEW B 96, 155127. DOI: 10.1103/PhysRevB.96.155127, P04

Mauser, N.J., Stimming, H.P., Zhang, Y., 2017. A novel nonlocal potential solver based on nonuniform FFT for efficient simulation of the Davey-Stewartson equations. ESAIM-mathematical modelling and numerical anylysis-modelisation mathematique et analyse numerique 51, 1538. DOI: 10.1051/m2an/2016071, P06

Montes-Saralegui, M., Kahl, G., Nikoubashman, A., 2017. On the applicability of density dependent effective interactions in cluster-forming systems. JOURNAL OF CHEMICAL PHYSICS 146, 054904. DOI: 10.1063/1.4975164, P14

Nieman, R., Das, A., Aquino, A.J.A., Amorim, R.G., Machado, F.B.C., Lischka, H., 2017. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen. Chemical Physics 482, 346–354. DOI:10.1016/j.chemphys.2016.08.007P05

Palmesi, P., Exl, L., Bruckner, F., Abert, C., Suess, D., 2017. Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources. Journal of Magnetism and Magnetic Materials 442, 409–416. DOI:10.1016/j.jmmm.2017.06.12, P06 & P12

Paschen, T., Foerster, M., Krueger, M., Lemell, C., Wachter, G., Libisch, F., Madlener, T., Burgdoerfer, J., Hommelhoff, P., 2017. High visibility in two-color above-threshold photoemission from tungsten nanotips in a coherent control scheme. JOURNAL OF MODERN OPTICS 64, 1054. DOI: 10.1080/09500340.2017.1281453, P05

Philipp, M.-T., Wallerberger, M., Gunacker, P., Held, K., 2017. Mott-Hubbard transition in the mass-imbalanced Hubbard model. EUROPEAN PHYSICAL JOURNAL B 90, 114. DOI: 10.1140/epjb/e2017-80115-7, P03

Ramberger, B., Schäfer, T., Kresse, G., 2017. Analytic Interatomic Forces in the Random Phase Approximation. Phys. Rev. Lett. 118. DOI:10.1103/PhysRevLett.118.106403, P02

Reticcioli, M., Profeta, G., Franchini, C., Continenza, A., 2017. Ru doping in iron-based pnictides: The “unfolded” dominant role of structural effects for superconductivity. PHYSICAL REVIEW B 95, 214510. DOI: 10.1103/PhysRevB.95.214510, P15

Reticcioli, M., Setvin, M., Hao, X., Flauger, P., Kresse, G., Schmid, M., Diebold, U., Franchini, C., 2017. Polaron-Driven Surface Reconstructions. Phys. Rev. X 7, 031053. DOI:10.1103/PhysRevX.7.031053, P15 & P02

Rumetshofer, M., Dorn, G., Boeri, L., Arrigoni, E., von der Linden, W., 2017. First-principles molecular transport calculation for the benzenedithiolate molecule. NEW JOURNAL OF PHYSICS 19, 103007.  DOI: 10.1088/1367-2630/aa8117 arXiv:1705.02113, P15

Sander, T., Kresse, G., 2017. Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach. J. Chem. Phys. 146, 064110. DOI:10.1063/1.4975193, P02

Schäfer, T., Ramberger, B., Kresse, G., 2017. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. The Journal of Chemical Physics 146, 104101. DOI:10.1063/1.4976937, P02

Sega, M., Dellago, C., 2017. Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models. JOURNAL OF PHYSICAL CHEMISTRY B 121, 3798. DOI: 10.1021/acs.jpcb.6b12437, P13

Si, L., Janson, O., Li, G., Zhong, Z., Liao, Z., Koster, G., Held, K., 2017. Quantum Anomalous Hall State in Ferromagnetic SrRuO3 (111) Bilayers. PHYSICAL REVIEW LETTERS 119, 026402. DOI: 10.1103/PhysRevLett.119.026402, P03

Smolyanyuk, A., Boeri, L., Franchini, C., 2017. Ab initio prediction of the high-pressure phase diagram of BaBiO3. PHYSICAL REVIEW B 96, 035103. DOI: 10.1103/PhysRevB.96.035103, arXiv:1702.04600, P15

Steenbergen, K.G., Mewes, J.-M., Pasteka, L.F., Gaggeler, H.W., Kresse, G., Pahl, E., Schwerdtfeger, P., 2017. The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 32286. DOI: 10.1039/c7cp07203a, P02 & P14

Suess, D., Vogler, C., Bruckner, F., Sepehri-Amin, H., Abert, C., 2017. Significant reduction of critical currents in MRAM designs using dual free layer with perpendicular and in-plane anisotropy. APPLIED PHYSICS LETTERS 110, 252408. DOI: 10.1063/1.4987140, P12

Tang, Q., Zhang, Y., Mauser, N.J., 2017. A robust and efficient numerical method to compute the dynamics of the rotating two-component dipolar Bose-Einstein condensates. COMPUTER PHYSICS COMMUNICATIONS 219, 223. DOI: 10.1016/j.cpc.2017.05.022, P06

Titvinidze, I., Dorda, A., von der Linden, W., Arrigoni, E., 2017. Thermoelectric properties of a strongly correlated layer. PHYSICAL REVIEW B 96, 115104. DOI: 10.1103/PhysRevB.96.115104, P03

Torres, J.A.G., Ramberger, B., Fruchtl, H.A., Schaub, R., Kresse, G., 2017. Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation. PHYSICAL REVIEW MATERIALS 1, 060803. DOI: 10.1103/PhysRevMaterials.1.060803, P02

Tran, F., Blaha, P., 2017. Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY A 121, 3318. DOI: 10.1021/acs.jpca.7b02882, P07

Tran, F., Stelzl, J., Koller, D., Ruh, T., Blaha, P., 2017. Simple way to apply nonlocal van der Waals functionals within all-electron methods. PHYSICAL REVIEW B 96, 054103. DOI: 10.1103/PhysRevB.96.054103, P07

Vanderstraeten, L., Marien, M., Haegeman, J., Schuch, N., Vidal, J., Verstraete, F., 2017. Bridging Perturbative Expansions with Tensor Networks. PHYSICAL REVIEW LETTERS 119, 070401. DOI: 10.1103/PhysRevLett.119.070401, P04

Weinmueller, M., Weinmueller, M., Rohland, J., Scrinzi, A., 2017. Perfect absorption in Schrodinger-like problems using non-equidistant complex grids. JOURNAL OF COMPUTATIONAL PHYSICS 333, 199. DOI: 10.1016/j.jcp.2016.12.029, P06

Winkler, G.W., Ganahl, M., Schuricht, D., Evertz, H.G., Andergassen, S., 2017. Interaction effects in a microscopic quantum wire model with strong spin-orbit interaction. New Journal of Physics. DOI:10.1088/1367-2630/aa7027, OAP04 P16

Wirnsberger, P., Fijan, D., Lightwood, R.A., Saric, A., Dellago, C., Frenkel, D., 2017. Numerical evidence for thermally induced monopoles. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 114, 4911. DOI: 10.1073/pnas.1621494114, P13

Wolloch, M., Suess, D., Mohn, P., 2017. Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt. PHYSICAL REVIEW B 96, 104408. DOI: 10.1103/PhysRevB.96.104408, P09 & P12

Zauner-Stauber, V., Halimeh, J.C., 2017. Probing the anomalous dynamical phase in long-range quantum spin chains through Fisher-zero lines. PHYSICAL REVIEW E 96, 062118. DOI: 10.1103/PhysRevE.96.062118, P04

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