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Publications 2014

Antlanger M., Doppelbauer G., Mazars M., Kahl G. (2014a), Crystal phases of soft spheres systems in a slab geometry, J. Chem. Phys. 140, 044507. DOI:10.1063/1.4862499, pdf

Antlanger M., Mazars M., Šamaj L., Kahl G., Trizac E. (2014b), Taking one charge off a two-dimensional Wigner crystal, Mol. Phys. 1–14. DOI:10.1080/00268976.2014.901569, arXiv:1401.8167v1

Aquino, A.A.J., Borges, I., Nieman, R., Köhn, A., Lischka, H., 2014. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes. Phys. Chem. Chem. Phys. 16, 20586–20597. DOI:10.1039/C4CP02900C, P05

Bance, S., Seebacher, B., Schrefl, T., Exl, L., Winklhofer, M., Hrkac, G., Zimanyi, G., Shoji, T., Yano, M., Sakuma, N., Ito, M., Kato, A., Manabe, A. (2014), Grain-size dependent demagnetizing factors in permanent magnets. J. Appl. Phys. 116, 233903. DOI:10.1063/1.4904854, P12

Bedolla P.O., Feldbauer G., Wolloch M., Eder S.J., Dörr N., Mohn P., Redinger J., Vernes A. (2014), Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces, J. Phys. Chem. C 118, 17608–17615. DOI:10.1021/jp503829c, OpenAccess

Bedolla P.O., Feldbauer G., Wolloch M., Gruber C., Eder S.J., Dörr N., Mohn P., Redinger J., Vernes A. (2014), Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface, J. Phys. Chem. C 118, 21428–21437. DOI:10.1021/jp504695m, OpenAccess

Bergmair B., Huber T., Bruckner F., Vogler C., Fuger M., Suess D. (2014), Fully coupled, dynamic model of a magnetostrictive amorphous ribbon and its validation, J. Appl. Phys. 115, 023905. DOI:10.1063/1.4861735, pdf

Bianchi E., Likos C.N., Kahl G. (2014), Tunable Assembly of Heterogeneously Charged Colloids, Nano Lett. 14, 3412–3418. DOI:10.1021/nl500934v, OpenAccess

Bliem R., McDermott E., Ferstl P., Setvin M., Gamba O., Pavelec J., Schneider M.A., Schmid M., Diebold U., Blaha P., Hammer L., Parkinson G.S. (2014), Subsurface cation vacancy stabilization of the magnetite (001) surface, Science 346, 1215–1218. DOI:10.1126/science.1260556, PMID: 25477458, pdf

Borges, I., Aquino, A.J.A., Lischka, H., 2014. A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene. J. Phys. Chem. A 118, 12011–12020. DOI:10.1021/jp507396e, P05

Chizhova L.A., Rotter S., Jenke T., Cronenberg G., Geltenbort P., Wautischer G., Filter H., Abele H., Burgdörfer J. (2014), Vectorial velocity filter for ultracold neutrons based on a surface-disordered mirror system, Phys. Rev. E 89. DOI:10.1103/PhysRevE.89.032907, pdf

Colineau E., Griveau J.-C., Eloirdi R., Gaczyński P., Khmelevskyi S., Shick A.B., Caciuffo R. (2014), Antiferromagnetic ground state in NpCoGe, Phys. Rev. B 89, 115135. DOI:10.1103/PhysRevB.89.115135, pdf

Dellago C., Hummer G. (2013), Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics, Entropy 16, 41–61. DOI:10.3390/e16010041, OpenAccess

Dessovic P., Mohn P., Jackson R.A., Winkler G., Schreitl M., Kazakov G., Schumm T. (2014), 229Thorium-doped calcium fluoride for nuclear laser spectroscopy, J. Phys.: Condens. Matter 26, 105402. DOI:10.1088/0953-8984/26/10/105402, OpenAccess

Donsa S., Andergassen S., Held K. (2014), Double quantum dot as a minimal thermoelectric generator, Phys. Rev. B 89, 125103. DOI:10.1103/PhysRevB.89.125103, pdf

Dorda A., Nuss M., von der Linden W., Arrigoni E. (2014), Auxiliary master equation approach to nonequilibrium correlated impurities, Phys. Rev. B 89, 165105. DOI:10.1103/PhysRevB.89.165105, pdf

Exl L., Abert C., Mauser N.J., Schrefl T., Stimming H.P., Suess D. (2014a), FFT-based Kronecker product approximation to micromagnetic long-range interactions, Math. Models Methods Appl. Sci. 24, 1877–1901. DOI:10.1142/S0218202514500109, arXiv:1212.3509

Exl L., Bance S., Reichel F., Schrefl T., Stimming H.P., Mauser N.J. (2014b), LaBonte’s method revisited: An effective steepest descent method for micromagnetic energy minimization, J. Appl. Phys. 115, 17D118. DOI:10.1063/1.4862839, pdf

Exl L., Schrefl T. (2014), Non-uniform FFT for the finite element computation of the micromagnetic scalar potential, J. Comp. Phys. 270, 490–505. DOI:10.1016/j.jcp.2014.04.013, arXiv:1305.3162

Feist J., Zatsarinny O., Nagele S., Pazourek R., Burgdörfer J., Guan X., Bartschat K., Schneider B.I. (2014), Time delays for attosecond streaking in photoionization of neon, Phys. Rev. A 89. DOI:10.1103/PhysRevA.89.033417, pdf

Ganahl M., Aichhorn M., Thunström P., Held K., Evertz H.G., Verstraete F. (2014a), Efficient DMFT impurity solver using real-time dynamics with Matrix Product States, arXiv:1405.6728. arXiv:1405.6728

Ganahl M., Thunström P., Verstraete F., Held K., Evertz H.G. (2014b), Chebyshev expansion for Impurity Models using Matrix Product States, Phys. Rev. B 90, 045144. DOI:10.1103/PhysRevB.90.045144, arXiv:1403.1209, pdf

Geiger P., Dellago C., Macher M., Franchini C., Kresse G., Bernard J., Stern J.N., Loerting T. (2014), Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations, J. Phys. Chem. C 118, 10989–10997. DOI:10.1021/jp500324x, OpenAccess

Georgiou I.A., Ziherl P., Kahl G. (2014), Antinematic local order in dendrimer liquids, EPL 106, 44004. DOI:10.1209/0295-5075/106/44004, free article

Gieseler J., Quidant R., Dellago C., Novotny L. (2014), Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state, Nat Nano advance online publication. DOI:10.1038/nnano.2014.40

Giovannetti G., Aichhorn M., Capone M. (2014), Cooperative effects of Jahn-Teller distortion, magnetism and Hund’s coupling in the insulating phase of BaCrO3. arXiv:1402.0901

Gottlieb A.D., Mauser N.J. (2014), Correlation in fermion or boson systems as the minimum of entropy relative to all free states. arXiv:1403.7640

Grüneis A., Kresse G., Hinuma Y., Oba F. (2014), Ionization Potentials of Solids: The Importance of Vertex Corrections, Phys. Rev. Lett. 112, 096401. DOI:10.1103/PhysRevLett.112.096401, pdf

Haegeman J., Mariën M., Osborne T.J., Verstraete F. (2014), Geometry of matrix product states: Metric, parallel transport, and curvature, J. Math. Phys. 55, 021902. DOI:10.1063/1.4862851

Hansmann P., Parragh N., Toschi A., Sangiovanni G., Held K. (2014), Importance of d–p Coulomb interaction for high T C cuprates and other oxides, New J. Phys. 16, 033009. DOI:10.1088/1367-2630/16/3/033009, OpenAccess

Heil C., Boeri L., Sormann H., von der Linden W., Aichhorn M. (2014), Effect of the iron valence in the two types of layers in LiFeO2 Fe2 Se2, Phys. Rev. B 90, 165122. DOI:10.1103/PhysRevB.90.165122, arXiv:1408.096

Horn S., Plasser F., Müller T., Libisch F., Burgdörfer J., Lischka H. (2014), A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory, Theor. Chem. Acc. 133, 1–9. DOI:10.1007/s00214-014-1511-8, link

Huang C., Libisch F., Peng Q., Carter E.A. (2014), Time-dependent potential-functional embedding theory, J. Chem. Phys. 140, 124113. DOI:10.1063/1.4869538, pdf

Kaltak M., Klimeš J., Kresse G. (2014), Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations, J. Chem. Theory Comput. 10, 2498–2507. DOI:10.1021/ct5001268

Kaltak M., Klimeš J., Kresse G. (2014), Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si, Phys. Rev. B 90, 054115. DOI:10.1103/PhysRevB.90.054115, pdf

Karsai F., Tiwald P., Laskowski R., Tran F., Koller D., Gräfe S., Burgdörfer J., Wirtz L., Blaha P. (2014), F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches, Phys. Rev. B 89, 125429. DOI:10.1103/PhysRevB.89.125429, pdf

Ke Y., Libisch F., Xia J., Carter E.A. (2014), Angular momentum dependent orbital-free density functional theory: Formulation and implementation, Phys. Rev. B 89. DOI:10.1103/PhysRevB.89.155112, pdf

Klein C., Roidot K. (2014), Numerical study of the semiclassical limit of the Davey–Stewartson II equations, Nonlinearity 27, 2177. DOI:10.1088/0951-7715/27/9/2177arXiv:1401.4745

Klimeš J., Kaltak M., Kresse G. (2014), Predictive GW calculations using plane waves and pseudopotentials, Phys. Rev. B 90, 075125. DOI:10.1103/PhysRevB.90.075125, pdf

Klimeš J., Kresse G. (2014), Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation, J. Chem. Phys. 140, 054516. DOI:10.1063/1.4863502, pdf

Knap M., Mathy C.J.M., Ganahl M., Zvonarev M.B., Demler E. (2014), Quantum Flutter: Signatures and Robustness, Phys. Rev. Lett. 112, 015302. DOI:10.1103/PhysRevLett.112.015302, pdf

Laskowski R., Blaha P. (2014), Calculating NMR chemical shifts using the augmented plane-wave method, Phys. Rev. B 89, 014402. DOI:10.1103/PhysRevB.89.014402, pdf

Leitold C., Dellago C. (2014), Folding mechanism of a polymer chain with short-range attractions, The Journal of Chemical Physics 141, 134901. DOI:10.1063/1.4896560, arXiv:1502.07172

Leone S.R., McCurdy C.W., Burgdörfer J., Cederbaum L.S., Chang Z., Dudovich N., Feist J., Greene C.H., Ivanov M., Kienberger R., Keller U., Kling M.F., Loh Z.-H., Pfeifer T., Pfeiffer A.N., Santra R., Schafer K., Stolow A., Thumm U., Vrakking M.J.J. (2014), What will it take to observe processes in “real time”?, Nature Photon. 8, 162–166. DOI:10.1038/nphoton.2014.48

Libisch F., Huang C., Carter E.A. (2014), Embedded Correlated Wavefunction Schemes: Theory and Applications, Acc. Chem. Res. DOI:10.1021/ar500086h, OpenAccess

Lupetti M., Hengster J., Uphues T., Scrinzi A. (2014), Attosecond Photoscopy of Plasmonic Excitations, Phys. Rev. Lett. 113, 113903. DOI:10.1103/PhysRevLett.113.113903, arXiv:1401.4290

Machado F.B.C., Aquino A.J.A., Lischka H. (2014), The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model, ChemPhysChem 15, 3334–3341. DOI:10.1002/cphc.201402304

Macher M., Klimeš J., Franchini C., Kresse G. (2014), The random phase approximation applied to ice, J. Chem. Phys. 140, 084502. DOI:10.1063/1.4865748, pdf

Mai, S., Müller, T., Plasser, F., Marquetand, P., Lischka, H., González, L., 2014. Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. J. Chem. Phys. 141, 074105. DOI:10.1063/1.4892060, pdfP05

Mariën M., Audenaert K.M.R., Van Acoleyen K., Verstraete F. (2014), Entanglement Rates and the Stability of the Area Law for the Entanglement Entropy, arXiv:1411.0680, P04

Murg V., Verstraete F., Schneider R., Nagy P.R., Legeza O. (2014), Tree tensor network state study of the ionic-neutral curve crossing of LiF, arXiv:1403.0981. OpenAccess

Nuss M., Aichhorn M. (2014), Effective model for the electronic properties of quasi-one-dimensional purple bronze Li0.9Mo6O17 based on ab initio calculations, Phys. Rev. B 89, 045125. DOI:10.1103/PhysRevB.89.045125, pdf

Nuss M., von der Linden W., Arrigoni E. (2014), Effects of electronic correlations and magnetic field on a molecular ring out of equilibrium, Phys. Rev. B 89, 155139. DOI:10.1103/PhysRevB.89.155139, OpenAccess

Nuss M., Ganahl M., Arrigoni E., von der Linden W., Evertz H.G. (2014), Nonequilibrium, spatio-temporal formation of the Kondo screening-cloud on a lattice, arXiv:1409.0646

Pižorn I., Eisler V., Andergassen S., Troyer M. (2014), Real time evolution at finite temperatures with operator space matrix product states, New J. Phys. 16, 073007. DOI:10.1088/1367-2630/16/7/073007, OpenAccess, arXiv:1305.0504

Plasser F., Aquino A.A., Lischka H., Nachtigallová D. (2014), Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach, Top. Curr. Chem. 1–37. DOI:10.1007/128_2013_517, link

Reiter R., Derra U., Birner S., Terrés B., Libisch F., Burgdörfer J., Stampfer C. (2014), Negative quantum capacitance in graphene nanoribbons with lateral gates, Phys. Rev. B 89. DOI:10.1103/PhysRevB.89.115406, pdf

Reith D., Podloucky R., Marsman M., Bedolla-Velazquez P.O., Mohn P. (2014), Magnetic structure map for face-centered tetragonal iron: Appearance of a collinear spin structure, Phys. Rev. B 90, 014432. DOI:10.1103/PhysRevB.90.014432, pdf

Schäfer T., Geles F., Rost D., Rohringer G., Arrigoni E., Held K., Blümer N., Aichhorn M., Toschi A. (2014), Fate of the false Mott-Hubbard transition in two dimensions. arXiv:1405.7250

Scrinzi A., Stimming H.P., Mauser N.J. (2014), On the non-equivalence of perfectly matched layers and exterior complex scaling, Journal of Computational Physics 269, 98–107. DOI:10.1016/j.jcp.2014.03.007, arXiv

Seibel C., Nuber A., Bentmann H., Mulazzi M., Blaha P., Sangiovanni G., Reinert F. (2014), Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films, Phys. Rev. B 90, 035136. DOI:10.1103/PhysRevB.90.035136, arXiv:1503.02440, pdf

Taranto C., Andergassen S., Bauer J., Held K., Katanin A., Metzner W., Rohringer G., Toschi A. (2014), From Infinite to Two Dimensions through the Functional Renormalization Group, Phys. Rev. Lett. 112, 196402. DOI:10.1103/PhysRevLett.112.196402, pdf

Tereshina E.A., Isnard O., Smekhova A., Andreev A.V., Rogalev A., Khmelevskyi S. (2014), Experimental and theoretical study of magnetic ordering and local atomic polarization in Ru-substituted Lu2Fe17, Phys. Rev. B 89, 094420. DOI:10.1103/PhysRevB.89.094420, pdf

Torlina L., Morales F., Kaushal J., Muller H.G., Ivanov I., Kheifets A., Zielinski A., Scrinzi A., Ivanov M., Smirnova O. (2014), Interpreting Attoclock Measurements of Tunnelling Times. arXiv:1402.5620

Tran F., Karsai F., Blaha P. (2014), Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods, Phys. Rev. B 89, 155106. DOI:10.1103/PhysRevB.89.155106, pdf

Vanderstraeten L., Haegeman J., Osborne T.J., Verstraete F. (2014), S Matrix from Matrix Product States, Phys. Rev. Lett. 112, 257202. DOI:10.1103/PhysRevLett.112.257202pdf

Wang Z., Zhong Z., Hao X., Gerhold S., Stoger B., Schmid M., Sanchez-Barriga J., Varykhalov A., Franchini C., Held K., Diebold U. (2014), Anisotropic two-dimensional electron gas at SrTiO3(110), PNAS 111, 3933–3937. DOI:10.1073/pnas.1318304111, OpenAccess

Werner P., Held K., Eckstein M. (2014), Role of impact ionization in the thermalization of photoexcited Mott insulators, Phys. Rev. B 90, 235102. DOI:10.1103/PhysRevB.90.235102, arXiv:1408.3425, pdf

Wolloch M., Feldbauer G., Mohn P., Redinger J., Vernes A. (2014), Ab initio friction forces on the nanoscale: A density functional theory study of fcc Cu(111), Phys. Rev. B 90, 195418. DOI:10.1103/PhysRevB.90.195418, arXiv:1408.6059

Yang S., Lehman L., Poilblanc D., Van Acoleyen K., Verstraete F., Cirac J.I., Schuch N. (2014), Edge Theories in Projected Entangled Pair State Models, Phys. Rev. Lett. 112, 036402. DOI:10.1103/PhysRevLett.112.036402, pdf

Zielinski A., Majety V.P., Nagele S., Pazourek R., Burgdörfer J., Scrinzi A. (2014), Anomalous Fano Profiles in Strong Fields. arXiv:1405.4279

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