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Publications 2017

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

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

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

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

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

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

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

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

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

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

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

Rumetshofer, M., Dorn, G., Boeri, L., Arrigoni, E., von der Linden, W., 2017. First-principles molecular transport calculation for the benzenedithiolate molecule. 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

Smolyanyuk, A., Boeri, L., Franchini, C., 2017. Ab-initio prediction of the high-pressure phase diagram of BaBiO3. arXiv:1702.04600, P15

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

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



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