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Publications 2015

Abert, C., Ruggeri, M., Bruckner, F., Vogler, C., Hrkac, G., Praetorius, D., Suess, D. (2015), A three-dimensional spin-diffusion model for micromagnetics. Sci. Rep. 5, 14855. DOI:10.1038/srep14855, OA, P12

Aichhorn, M., Pourovskii, L., Seth, P., Vildosola, V., Zingl, M., Peil, O.E., Deng, X., Mravlje, J., Kraberger, G.J., Martins, C., Ferrero, M., Parcollet, O. (2015), TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials. arXiv:1511.01302, P03

Atanelov J., Gruber C., Mohn P. (2015), The electronic and magnetic structure of p-element (C,N) doped rutile-TiO2; a hybrid DFT study, Computational Materials Science 98, 42–50. DOI:10.1016/j.commatsci.2014.10.041, arXiv:1501.05233, P09

Atanelov, J., Mohn, P., 2015. Electronic and magnetic properties of GaFeO 3 : Ab initio calculations for varying Fe/Ga ratio, inner cationic site disorder, and epitaxial strain. Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.104408, OA, P09

Bianchi E., Capone B., Kahl G., Likos C.N. (2015), Soft-patchy nanoparticles: modeling and self-organization, Farad. Discuss. 181, 123–138. DOI:10.1039/C4FD00271G, OpenAccess, P14

Bliem R., Pavelec J., Gamba O., McDermott E., Wang Z., Gerhold S., Wagner M., Osiecki J., Schulte K., Schmid M., Blaha P., Diebold U., Parkinson G.S. (2015), Adsorption and incorporation of transition metals at the magnetite Fe3O4(001) surface, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.075440, OpenAccess, P05 & P07

Bolhuis, P.G., Dellago, C. (2015), Practical and conceptual path sampling issues. Eur. Phys. J. Special Topics 224, 2409–2427. DOI:10.1140/epjst/e2015-02419-6, P13

Bores, C., Almarza, N.G., Lomba, E., Kahl, G. (2015), Inclusions of a two dimensional fluid with competing interactions in a disordered, porous matrix. J. Phys. Condens. Matter 27, 194127. DOI:10.1088/0953-8984/27/19/194127, Open Access, p14

Cardozo, T.M., Aquino, A.J.A., Barbatti, M., Borges, I., Lischka, H., 2015. Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation. J. Phys. Chem. A 119, 1787–1795. DOI:10.1021/jp508512s, OA, P05

Chong Y.Q., Murg V., Korepin V.E., Verstraete F. (2015), Nested algebraic Bethe ansatz for the supersymmetric t−J model and tensor networks, Phys. Rev. B 91. DOI:10.1103/PhysRevB.91.195132arXiv:1411.2839, P04

Dorda, A., Ganahl, M., Evertz, H.G., von der Linden, W., Arrigoni, E. (2015a), Auxiliary master equation approach within matrix product states: Spectral properties of the nonequilibrium Anderson impurity model. Phys. Rev. B 92, 125145. DOI:10.1103/PhysRevB.92.125145, arXiv:1507.02982, P03 & P04

Dorda, A., Titvinidze, I., Arrigoni, E. (2015b), Quasiparticle excitations in steady state transport across a correlated layer. arXiv:1509.09255, P03

Eder S.J., Feldbauer G., Bianchi D., Cihak-Bayr U., Betz G., Vernes A. (2015), Applicability of Macroscopic Wear and Friction Laws on the Atomic Length Scale, Physical Review Letters 115.  DOI:10.1103/PhysRevLett.115.025502, Open Access, report in derstandard.atP09

Feldbauer G., Wolloch M., Bedolla P.O., Mohn P., Redinger J., Vernes A. (2015), Adhesion and material transfer between contacting Al and TiN surfaces from first principles, Phys. Rev. B 91, 165413. DOI:10.1103/PhysRevB.91.165413, Open Access, P09

Ferrari, S., Bianchi, E., Kalyuzhnyi, Y.V., Kahl, G. (2015), Inverse patchy colloids with small patches: fluid structure and dynamical slowing down. J. Phys. Condens. Matter 27, 234104. DOI:10.1088/0953-8984/27/23/234104, Open Access, p14

Galler A., Taranto C., Wallerberger M., Kaltak M., Kresse G., Sangiovanni G., Toschi A., Held K. (2015), Screened moments and absence of ferromagnetism in FeAl, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.205132, arXiv:1506.00908, pdf, P02 & P03 & P15

Ganahl M., Aichhorn M., Evertz H.G., Thunström P., Held K., Verstraete F. (2015), Efficient DMFT impurity solver using real-time dynamics with matrix product states, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.155132arXiv:1405.6728, P03 & P04

Georgieva, I., Aquino, A.J.A., Plasser, F., Trendafilova, N., Köhn, A., Lischka, H., 2015. Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State. J. Phys. Chem. A 119, 6232–6243. DOI:10.1021/acs.jpca.5b03282, OA, P05

Gieseler, J., Novotny, L., Moritz, C., Dellago, C. (2015), Non-equilibrium steady state of a driven levitated particle with feedback cooling. New J. Phys. 17, 045011. DOI:10.1088/1367-2630/17/4/045011, Open Access, P13

Giovannetti, G., de’ Medici, L., Aichhorn, M., Capone, M. (2015), La2O3Fe2Se2: A Mott insulator on the brink of orbital-selective metallization. Phys. Rev. B 91, 085124. DOI:10.1103/PhysRevB.91.085124, arXiv:1501.00118, P03

Haegeman J., Van Acoleyen K., Schuch N., Cirac J.I., Verstraete F. (2015), Gauging Quantum States: From Global to Local Symmetries in Many-Body Systems, Phys. Rev. X 5. DOI:10.1103/PhysRevX.5.011024, OpenAccess, p04

Haegeman J., Draxler D., Stojevic V., Cirac J.I., Osborne T.J., Verstraete F. (2015), Quantum Gross-Pitaevskii Equation, arXiv:1501.06575, P04

Haegeman J., Lubich C., Oseledets I., Vandereycken B., Verstraete F. (2015), Unifying time evolution and optimization with matrix product states, arXiv:1408.5056, P04

Haegeman J., Zauner V., Schuch N., Verstraete F. (2015), Shadows of Anyons, arXiv:1410.5443, P04

Haegeman J., Zauner V., Schuch N., Verstraete F. (2015), Shadows of anyons and the entanglement structure of topological phases, Nat. Commun. 6, 8284. DOI:10.1038/ncomms9284, P04

He J., Franchini C., Rondinelli J.M. (2015), Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials, Chemistry of Materials 28, 25–29. DOI:10.1021/acs.chemmater.5b03356, P15

Horn, S., Lischka, H., 2015. A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory. J. Chem. Phys. 142, 054302. DOI:10.1063/1.4906540, pdfP05

Horvat, A., Pourovskii, L., Aichhorn, M., Mravlje, J. (2015), Theoretical prediction of antiferromagnetism in layered perovskite Sr2TcO4. arXiv:1501.03033, P03

Hummel F., Kresse G., Dyre J.C., Pedersen U.R. (2015), Hidden scale invariance of metals, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.174116, Open Access, P02 & P14

Jennings D., Brockt C., Haegeman J., Osborne T.J., Verstraete F. (2015), Continuum tensor network field states, path integral representations and spatial symmetries, New J. Phys. 17, 063039. DOI:10.1088/1367-2630/17/6/063039, OpenAccess, P04

Jungblut, S., Dellago, C. (2015a), Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity. J. Chem. Phys. 142, 064103. DOI:10.1063/1.4907364, P13

Jungblut, S., Dellago, C. (2015b), On the reaction coordinate for seeded crystallisation. Mol. Phys. 113, 2735–2741. DOI:10.1080/00268976.2015.1038326, P13

Kalyuzhnyi, Y.V., Bianchi, E., Ferrari, S., Kahl, G. (2015), Theoretical and numerical investigations of inverse patchy colloids in the fluid phase. J. Chem. Phys. 142, 114108. DOI:10.1063/1.4914345, P14

Klimeš J., Kaltak M., Maggio E., Kresse G. (2015), Singles correlation energy contributions in solids, J. Chem. Phys. 143, 102816. DOI:10.1063/1.4929346, P02

Laskowski R., Blaha P. (2015a), NMR Shielding in Metals Using the Augmented Plane Wave Method, J. Phys. Chem. C 119, 19390–19396. DOI:10.1021/acs.jpcc.5b05947, OpenAccess, P07

Laskowski R., Blaha P. (2015b), Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates, J. Phys. Chem. C 119, 731–740. DOI:10.1021/jp5095933, P07

Lechner, W., Polster, D., Maret, G., Dellago, C., Keim, P. (2015), Entropy and kinetics of point defects in two-dimensional dipolar crystals. Phys. Rev. E 91. DOI:10.1103/PhysRevE.91.032304, arXiv:1502.05189, P13

Leitold C., Lechner W., Dellago C. (2015), A string reaction coordinate for the folding of a polymer chain, J. Phys.: Condens. Matter 27, 194126. DOI:10.1088/0953-8984/27/19/194126arxiv:1501.03936, P13

Liu P., Khmelevskyi S., Kim B., Marsman M., Li D., Chen X.-Q., Sarma D.D., Kresse G., Franchini C. (2015), Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.054428arXiv:1503.06753, P02 & P15

Machado, F.B.C., Aquino, A.J.A., Lischka, H., 2015. The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene. Phys. Chem. Chem. Phys. 17, 12778–12785. DOI:10.1039/C4CP05751A, arXiv:1611.01916, P05

Montes-Saralegui, M., Kahl, G. (2015), Obtaining equilibrium states in ultrasoft cluster forming systems using a combined thermo- and barostat. J. Phys. Condens. Matter 27, 325102. DOI:10.1088/0953-8984/27/32/325102, Open Access, P14

Murg V., Verstraete F., Schneider R., Nagy P.R., Legeza ö. (2015), Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems, Journal of Chemical Theory and Computation 11, 1027–1036. DOI:10.1021/ct501187j, OpenAccess, P04

Nuss, M., Dorn, G., Dorda, A., von der Linden, W., Arrigoni, E. (2015a), Master equation based steady-state cluster perturbation theory. Phys. Rev. B 92, 125128. DOI:10.1103/PhysRevB.92.125128, arXiv:1505.01683, P03

Nuss, M., Ganahl, M., Arrigoni, E., von der Linden, W., Evertz, H.G. (2015b), Nonequilibrium spatiotemporal formation of the Kondo screening cloud on a lattice. Phys. Rev. B 91. DOI:10.1103/PhysRevB.91.085127, P03

Pedersen U.R., Hummel F., Dellago C. (2015), Computing the crystal growth rate by the interface pinning method, J. Chem. Phys. 142, 044104. DOI:10.1063/1.4905955, Open Access, P02 & P11

Sander T., Maggio E., Kresse G. (2015), Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.045209, pdf, P02

Schäfer T., Geles F., Rost D., Rohringer G., Arrigoni E., Held K., Blümer N., Aichhorn M., Toschi A. (2015), Fate of the false Mott-Hubbard transition in two dimensions, Phys. Rev. B 91, 125109. DOI:10.1103/PhysRevB.91.125109, arXiv:1405.7250, P03 & P15

Si L., Zhong Z., Tomczak J.M., Held K. (2015), Route to room-temperature ferromagnetic ultrathin SrRuO 3 films, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.041108, arXiv:1503.00640, pdf, P03

Starke R., Schober G.A.H. (2015), Functional approach to electrodynamics of media, Photonics and Nanostructures - Fundamentals and Applications 14, 1–34. DOI:10.1016/j.photonics.2015.02.001, arXiv:1401.6800, P02

Stipsitz, M., Kahl, G., Bianchi, E. (2015), Generalized inverse patchy colloid model. J. Chem. Phys. 143, 114905. DOI:10.1063/1.4930600, P14

Stojevic V., Haegeman J., McCulloch I.P., Tagliacozzo L., Verstraete F. (2015), Conformal data from finite entanglement scaling, Phys. Rev. B 91. DOI:10.1103/PhysRevB.91.035120, arXiv:1401.7654, P04

Suess, D., Vogler, C., Abert, C., Bruckner, F., Windl, R., Breth, L., Fidler, J. (2015), Fundamental limits in heat-assisted magnetic recording and methods to overcome it with exchange spring structures. J. Appl. Phys. 117, 163913. DOI:10.1063/1.4918609, arXiv:1411.3052, p12

Temme K., Verstraete F. (2015), Quantum chi-squared and goodness of fit testing, J. Math. Phys. 56, 012202. DOI:10.1063/1.4905843, arXiv:1112.6343, P04

Theodorakis, P.E., Fytas, N.G., Kahl, G., Dellago, C. (2015), Self-assembly of DNA-functionalized colloids. Condensed Matter Physics 22801. DOI:10.5488/CMP.18.22801, arXiv:1503.05384v2, P13 & P14

Titvinidze, I., Dorda, A., von der Linden, W., Arrigoni, E. (2015), Transport through a correlated interface: Auxiliary master equation approach. Phys. Rev. B 92, 245125. DOI:10.1103/PhysRevB.92.245125, arXiv:1508.02953, p03

Tiwald P., Karsai F., Laskowski R., Gräfe S., Blaha P., Burgdörfer J., Wirtz L. (2015), Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.144107arXiv:1507.02209, P07

Tran F., Blaha P., Betzinger M., Blügel S. (2015a), Comparison between exact and semilocal exchange potentials: An all-electron study for solids, Phys. Rev. B 91. DOI:10.1103/PhysRevB.91.165121arXiv:1501.07105, P07

Tran F., Blaha P., Schwarz K. (2015b), How Close Are the Slater and Becke–Roussel Potentials in Solids?, J. Chem. Theory Comput. 11, 4717–4726. DOI:10.1021/acs.jctc.5b00675, OpenAccess, P07

Valli A., Schäfer T., Thunström P., Rohringer G., Andergassen S., Sangiovanni G., Held K., Toschi A. (2015), Dynamical vertex approximation in its parquet implementation: Application to Hubbard nanorings, Phys. Rev. B 91, 115115. DOI:10.1103/PhysRevB.91.115115, arXiv:1410.4733, P03, P15 & P16

Vanderstraeten L., Mariën M., Verstraete F., Haegeman J. (2015a), Excitations and the tangent space of projected entangled-pair states, Phys. Rev. B 92. DOI:10.1103/PhysRevB.92.201111arxiv:1507.02151, P04

Vanderstraeten L., Verstraete F., Haegeman J. (2015b), Scattering particles in quantum spin chains, Physical Review B 92. DOI:10.1103/PhysRevB.92.125136arXiv:1506.01008, P04

Velasco C.A., Likos C.N., Kahl G. (2015), Effective interactions of DNA-stars, Mol. Phys. 113, 2699–2706. DOI:10.1080/00268976.2015.1048318, P14

Vogler, C., Bruckner, F., Suess, D., Dellago, C. (2015), Calculating thermal stability and attempt frequency of advanced recording structures without free parameters. J. Appl. Phys. 117, 163907. DOI:10.1063/1.4918902, arXiv:1412.5057, P12

Wentzell N., Taranto C., Katanin A., Toschi A., Andergassen S. (2015), Correlated starting points for the functional renormalization group, Phys. Rev. B 91, 045120. DOI:10.1103/PhysRevB.91.045120, arXiv:1411.1342, P16

Wirnsberger, P., Frenkel, D., Dellago, C. (2015), An enhanced version of the heat exchange algorithm with excellent energy conservation properties. J. Chem. Phys. 143, 124104. DOI:10.1063/1.4931597, Open Access, P13

Wolloch M., Feldbauer G., Mohn P., Redinger J., Vernes A. (2015), Ab initio calculation of the real contact area on the atomic scale, Physical Review B 91. DOI:10.1103/PhysRevB.91.195436, Open Access, P09

Zauner V., Draxler D., Lee Y., Vanderstraeten L., Haegeman J., Verstraete F. (2015), Symmetry Breaking and the Geometry of Reduced Density Matrices, arXiv:1412.7642, P04

Zauner V., Draxler D., Vanderstraeten L., Degroote M., Haegeman J., Rams M.M., Stojevic V., Schuch N., Verstraete F. (2015), Transfer matrices and excitations with matrix product states, New J. Phys. 17, 053002. DOI:10.1088/1367-2630/17/5/053002, OpenAccess, p04

Zauner V., Ganahl M., Evertz H.G., Nishino T. (2015), Time evolution within a comoving window: scaling of signal fronts and magnetization plateaus after a local quench in quantum spin chains, J. Phys.: Condens. Matter 27, 425602. DOI:10.1088/0953-8984/27/42/425602, OpenAccess, p04

Zhong Z., Si L., Zhang Q., Yin W.-G., Yunoki S., Held K. (2015), Giant Switchable Rashba Effect in Oxide Heterostructures, Advanced Materials Interfaces. DOI:10.1002/admi.201400445, arXiv:1502.05870, P03

Zhong Z., Wallerberger M., Tomczak J.M., Taranto C., Parragh N., Toschi A., Sangiovanni G., Held K. (2015), Electronics with Correlated Oxides: SrVO 3 / SrTiO 3 as a Mott Transistor, Phys. Rev. Lett. 114. DOI:10.1103/PhysRevLett.114.246401, arXiv:1312.5989, pdf, P03

Zielinski, A., Majety, V.P., Nagele, S., Pazourek, R., Burgdörfer, J., Scrinzi, A., (2015), Anomalous Fano Profiles in External Fields. Phys. Rev. Lett. 115. DOI:10.1103/PhysRevLett.115.243001, arXiv:1405.4279, P05 & P06



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