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Publications 2013

Abert C., Exl L., Bruckner F., Drews A., Suess D. (2013a), magnum.fe: A micromagnetic finite-element simulation code based on FEniCS, J. Magn. Magn. Mater. 345, 29–35. DOI:10.1016/j.jmmm.2013.05.051, arXiv:1305.3162

Abert C., Exl L., Selke G., Drews A., Schrefl T. (2013b), Numerical methods for the stray-field calculation: A comparison of recently developed algorithms, J. Magn. Magn. Mater. 326, 176–185. DOI:10.1016/j.jmmm.2012.08.041, arXiv:1204.4302

Achleitner R., Evertz H.G., Imada M., Gamillscheg R., Mohn P. (2013), Quantum Monte Carlo simulations for stacked spin-ladder systems containing low concentrations of nonmagnetic impurities: Application to the low-temperature broadening of NMR spectra in SrCu2O3, Phys. Rev. B 88, 214422. DOI:10.1103/PhysRevB.88.214422, pdf

Arrigoni E., Knap M., von der Linden W. (2013), Nonequilibrium Dynamical Mean-Field Theory: An Auxiliary Quantum Master Equation Approach, Phys. Rev. Lett. 110, 086403. DOI:10.1103/PhysRevLett.110.086403, OpenAccess

Assmann E., Blaha P., Laskowski R., Held K., Okamoto S., Sangiovanni G. (2013), Oxide Heterostructures for Efficient Solar Cells, Phys. Rev. Lett. 110, 078701. DOI:10.1103/PhysRevLett.110.078701, pdf

Bao W., Jian H., Mauser N.J., Zhang Y. (2013), Dimension Reduction of the Schrödinger Equation with Coulomb and Anisotropic Confining Potentials, Siam J. on Appl. Math. 73, 2100–2123. DOI:10.1137/13091436X, pdf

Bianchi E., Likos C.N., Kahl G. (2013), Self-Assembly of Heterogeneously Charged Particles under Confinement, ACS Nano 7, 4657–4667. DOI:10.1021/nn401487m, link

Booth G.H., Grüneis A., Kresse G., Alavi A. (2013), Towards an exact description of electronic wavefunctions in real solids, Nature 493, 365–370. DOI:10.1038/nature11770

Botana A.S., Pardo V., Baldomir D., Blaha P. (2013), Conducting states caused by a surface electric dipole in CrN(001) very thin films, Phys. Rev. B 87, 075114. DOI:10.1103/PhysRevB.87.075114, pdf

Bruckner F., Vogler C., Bergmair B., Huber T., Fuger M., Suess D., Feischl M., Fuehrer T., Page M., Praetorius D. (2013), Combining micromagnetism and magnetostatic Maxwell equations for multiscale magnetic simulations, J. Magn. Magn. Mater. 343, 163–168. DOI:10.1016/j.jmmm.2013.04.085, OpenAccess

Buyens B., Haegeman J., Van Acoleyen K., Verschelde H., Verstraete F. (2013), Matrix product states for gauge field theories, arXiv:1312.6654

Coluzza I., van Oostrum P.D.J., Capone B., Reimhult E., Dellago C. (2013a), Design and folding of colloidal patchy polymers, Soft Matter 9, 938. DOI:10.1039/c2sm26967hlink

Coluzza I., van Oostrum P.D.J., Capone B., Reimhult E., Dellago C. (2013b), Sequence Controlled Self-Knotting Colloidal Patchy Polymers, Phys. Rev. Lett. 110, 075501. DOI:10.1103/PhysRevLett.110.075501http://comp-phys.univie.ac.at/publications-dellago/, pdf

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

Draxler D., Haegeman J., Osborne T.J., Stojevic V., Vanderstraeten L., Verstraete F. (2013), Particles, Holes, and Solitons: A Matrix Product State Approach, Phys. Rev. Lett. 111, 020402. DOI:10.1103/PhysRevLett.111.020402, pdf

Fytas N., Theodorakis P. (2013), Universality aspects of the 2d random-bond Ising and 3d Blume-Capel models, Eur. Phys. J. B 86, 1–10. DOI:10.1140/epjb/e2012-30705-x, link

Ganahl M., Haque M., Evertz H.G. (2013), Quantum Bowling: Particle-hole transmutation in one-dimensional strongly interacting lattice models, arXiv:1302.2667arXiv:

Geiger P., Dellago C. (2013), Neural networks for local structure detection in polymorphic systems, J. Chem. Phys. 139, 164105. DOI:10.1063/1.4825111, pdf

Gruber C., Bedolla P.O., Mohn P. (2013a), Covalent magnetism and magnetic impurities, J. Phys.: Condens. Matter 25, 186002. DOI:10.1088/0953-8984/25/18/186002

Gruber C., Bedolla P.O., Mohn P. (2013b), Electronic structure and the magneto-caloric effect, J. Phys.: Condens. Matter 25, 436002. DOI:10.1088/0953-8984/25/43/436002

Guritanu V., Wissgott P., Weig T., Winkler H., Sichelschmidt J., Scheffler M., Prokofiev A., Kimura S., Iizuka T., Strydom A.M., Dressel M., Steglich F., Held K., Paschen S. (2013), Anisotropic optical conductivity of the putative Kondo insulator CeRu4Sn6, Phys. Rev. B 87, 115129. DOI:10.1103/PhysRevB.87.115129, pdf

Haegeman J., Cirac J.I., Osborne T.J., Verstraete F. (2013a), Calculus of continuous matrix product states, Phys. Rev. B 88, 085118. DOI:10.1103/PhysRevB.88.085118, pdf

Haegeman J., Michalakis S., Nachtergaele B., Osborne T.J., Schuch N., Verstraete F. (2013b), Elementary Excitations in Gapped Quantum Spin Systems, Phys. Rev. Lett. 111, 080401. DOI:10.1103/PhysRevLett.111.080401, pdf

Haegeman J., Osborne T.J., Verstraete F. (2013c), Post-matrix product state methods: To tangent space and beyond, Phys. Rev. B 88, 075133. DOI:10.1103/PhysRevB.88.075133, pdf

Hasnain J., Jungblut S., Dellago C. (2013), Dynamic phases of colloidal monolayers sliding on commensurate substrates, Soft Matter 9, 5867–5873. DOI:10.1039/C3SM50458A, OpenAccess

Held K., Mauser N.J. (2013), Physics behind the minimum of relative entropy measures for correlations, Eur. Phys. J. B 86, 328. DOI:10.1140/epjb/e2013-40424-5, arXiv:1303.2051

Hofmann F., Eckstein M., Arrigoni E., Potthoff M. (2013), Nonequilibrium self-energy functional theory, Phys. Rev. B 88, 165124. DOI:10.1103/PhysRevB.88.165124, pdf

Jungblut S., Dellago C. (2013), Crystallization on prestructured seeds, Phys. Rev. E 87, 012305. DOI:10.1103/PhysRevE.87.012305http://comp-phys.univie.ac.at/publications-dellago/, pdf

Jungblut S., Singraber A., Dellago C. (2013), Optimising reaction coordinates for crystallisation by tuning the crystallinity definition, Mol. Phys. 111, 3527–3533. DOI:10.1080/00268976.2013.832820, link

Klein C., Roidot K. (2013), Numerical study of shock formation in the dispersionless Kadomtsev–Petviashvili equation and dispersive regularizations, Physica D 265, 1–25. DOI:10.1016/j.physd.2013.09.005arXiv:1304.6513

Koller D., Blaha P., Tran F. (2013), Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter, J. Phys.: Condens. Matter 25, 435503. DOI:10.1088/0953-8984/25/43/435503

Kozeschnik E. (2013), Modeling solid-state precipitation, Momentum Press, New York. ISBN:9781606500644 .

Lackner F., Březinová I., Burgdörfer J., Libisch F. (2013), Semiclassical wave functions for open quantum billiards, Phys. Rev. E 88. DOI:10.1103/PhysRevE.88.022916, pdf

Laskowski R., Blaha P., Tran F. (2013), Assessment of DFT functionals with NMR chemical shifts, Phys. Rev. B 87, 195130. DOI:10.1103/PhysRevB.87.195130, pdf

Lechner W., Polster D., Maret G., Keim P., Dellago C. (2013), Self-organized defect strings in two-dimensional crystals, Phys. Rev. E 88, 060402. DOI:10.1103/PhysRevE.88.060402, pdf

Lemell C., Burgdörfer J., Aumayr F. (2013), Interaction of charged particles with insulating capillary targets – The guiding effect, Progr. Surf. Sci. 88, 237–278. DOI:10.1016/j.progsurf.2013.06.001, OpenAccess

Lumpi D., Horkel E., Plasser F., Lischka H., Fröhlich J. (2013), Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives, ChemPhysChem 14, 1016–1024. DOI:10.1002/cphc.201201006, OpenAccess

Lupetti M., Kling M.F., Scrinzi A. (2013), Plasmon-Enhanced-Attosecond-Extreme Ultraviolet Source, Phys. Rev. Lett. 110, 223903. DOI:10.1103/PhysRevLett.110.223903, pdf

Milsted A., Haegeman J., Osborne T.J., Verstraete F. (2013), Variational matrix product ansatz for nonuniform dynamics in the thermodynamic limit, Phys. Rev. B 88, 155116. DOI:10.1103/PhysRevB.88.155116

Montes-Saralegui M., Nikoubashman A., Kahl G. (2013), Hopping and diffusion of ultrasoft particles in cluster crystals in the explicit presence of a solvent, J. Phys.: Condens. Matter 25, 195101. DOI:10.1088/0953-8984/25/19/195101

Müller S.Y., Pletyukhov M., Schuricht D., Andergassen S. (2013), Magnetic field effects on the finite-frequency noise and ac conductance of a Kondo quantum dot out of equilibrium, Phys. Rev. B 87, 245115. DOI:10.1103/PhysRevB.87.245115, pdf

Nachtigallová D., Aquino A.J.A., Horn S., Lischka H. (2013), The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study, Photochem. Photobiol. Sci. 12, 1496. DOI:10.1039/c3pp50077b, link

Nikoubashman A., Likos C.N., Kahl G. (2013), Computer simulations of colloidal particles under flow in microfluidic channels, Soft Matter 9, 2603–2613. DOI:10.1039/C2SM26727F, link

Nuss M., Ganahl M., Evertz H.G., Arrigoni E., von der Linden W. (2013), Steady-state and quench-dependent relaxation of a quantum dot coupled to one-dimensional leads, Phys. Rev. B 88, 045132. DOI:10.1103/PhysRevB.88.045132, OpenAccess

Panda A.N., Plasser F., Aquino A.J.A., Burghardt I., Lischka H. (2013), Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations, J. Phys. Chem. A 117, 2181–2189. DOI:10.1021/jp400372t

Parragh N., Sangiovanni G., Hansmann P., Hummel S., Held K., Toschi A. (2013), Effective crystal field and Fermi surface topology: A comparison of d- and dp-orbital models, Phys. Rev. B 88, 195116. DOI:10.1103/PhysRevB.88.195116, pdf

Pazourek R., Nagele S., Burgdörfer J. (2013), Time-resolved photoemission on the attosecond scale: opportunities and challengeFormatierung entfernens, Farad. Discuss. 163, 353. DOI:10.1039/c3fd00004d, link

Pedersen U.R. (2013), Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation, J. Chem. Phys. 139, 104102. DOI:10.1063/1.4818747, OpenAccess

Pedersen U.R., Hummel F., Kresse G., Kahl G., Dellago C. (2013), Computing Gibbs free energy differences by interface pinning, Phys. Rev. B 88, 094101. DOI:10.1103/PhysRevB.88.094101, OpenAccess

Pižorn I., Verstraete F., Konik R.M. (2013), Tree tensor networks and entanglement spectra, Phys. Rev. B 88, 195102. DOI:10.1103/PhysRevB.88.195102, pdf

Plasser F., Lischka H. (2013), Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution, Photochem. Photobiol. Sci. 12, 1440. DOI:10.1039/c3pp50032b, OpenAccess

Plasser F., Pašalić H., Gerzabek M.H., Libisch F., Reiter R., Burgdörfer J., Müller T., Shepard R., Lischka H. (2013a), Der Multiradikalcharakter ein- und zweidimensionaler Graphen-Nanobänder, Angew. Chem. 125, 2641–2644. DOI:10.1002/ange.201207671

Plasser F., Pašalić H., Gerzabek M.H., Libisch F., Reiter R., Burgdörfer J., Müller T., Shepard R., Lischka H. (2013b), The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons, Angew. Chem. Int. Ed. 52, 2581–2584. DOI:10.1002/anie.201207671, OpenAccess

Rocquefelte X., Schwarz K., Blaha P., Kumar S., van den Brink J. (2013), Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide, Nat. Commun. 4. DOI:10.1038/ncomms3511

Rotter D., Valli A., Sangiovanni G., Held K. (2013), Double exchange model for nanoscopic clusters, Eur. Phys. J. B 86, 1–8. DOI:10.1140/epjb/e2012-30829-y, arXiv:1211.6333

Ruckenbauer M., Barbatti M., Müller T., Lischka H. (2013), Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment, J. Phys. Chem. A 117, 2790–2799. DOI:10.1021/jp400401f

Sakai S., Blanc S., Civelli M., Gallais Y., Cazayous M., Méasson M.-A., Wen J.S., Xu Z.J., Gu G.D., Sangiovanni G., Motome Y., Held K., Sacuto A., Georges A., Imada M. (2013), Raman-Scattering Measurements and Theory of the Energy-Momentum Spectrum for Underdoped Bi2Sr2CaCuO8+δ Superconductors: Evidence of an s-Wave Structure for the Pseudogap, Phys. Rev. Lett. 111, 107001. DOI:10.1103/PhysRevLett.111.107001, pdf

Schimka L., Gaudoin R., Klimeš J., Marsman M., Kresse G. (2013), Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results, Phys. Rev. B 87, 214102. DOI:10.1103/PhysRevB.87.214102, pdf

Schwarz M., Cubitt T.S., Verstraete F. (2013a), An Information-Theoretic Proof of the Constructive Commutative Quantum Lovász Local Lemma, arXiv:1311.6474http://arxiv.org/abs/1311.6474

Schwarz M., Temme K., Verstraete F., Perez-Garcia D., Cubitt T.S. (2013b), Preparing topological projected entangled pair states on a quantum computer, Phys. Rev. A 88, 032321. DOI:10.1103/PhysRevA.88.032321, pdf

Suess D., Schrefl T. (2013), Breaking the thermally induced write error in heat assisted recording by using low and high Tc materials, Appl. Phys. Lett. 102, 162405. DOI:10.1063/1.4802882, pdf

Taranto C., Kaltak M., Parragh N., Sangiovanni G., Kresse G., Toschi A., Held K. (2013), Comparing quasiparticle GW+DMFT and LDA+DMFT for the test bed material SrVO3, Phys. Rev. B 88, 165119. DOI:10.1103/PhysRevB.88.165119, pdf

Theodorakis P.E., Dellago C., Kahl G. (2013), A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulations, J. Chem. Phys. 138, 025101. DOI:10.1063/1.4773920, OpenAccess

Thielsch J., Suess D., Schultz L., Gutfleisch O. (2013), Dependence of coercivity on length ratios in sub-micron Nd2Fe14B particles with rectangular prism shape, J. Appl. Phys. 114, 223909. DOI:10.1063/1.4846795, pdf

Tiwald P., Gräfe S., Burgdörfer J., Wirtz L. (2013), Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach, Nucl. Instr. Meth. Phys. Res. B, Proceedings of the 19th International Workshop on Inelastic Ion-Surface Collisions (IISC-19), Frauenchiemsee, Germany, 16-21 September 2012 317, Part A, 18–22. DOI:10.1016/j.nimb.2012.12.097, OpenAccess

Van Acoleyen K., Mariën M., Verstraete F. (2013), Entanglement Rates and Area Laws, Phys. Rev. Lett. 111, 170501. DOI:10.1103/PhysRevLett.111.170501, pdf

Vasconcelos F., de Wijs G.A., Havenith R.W.A., Marsman M., Kresse G. (2013), Finite-field implementation of NMR chemical shieldings for molecules: direct and converse gauge-including projector-augmented-wave methods, J. Chem. Phys. 139, 014109. DOI:10.1063/1.4810799, pdf

Virdi K.S., Kauffmann Y., Ziegler C., Ganter P., Lotsch B.V., Kaplan W.D., Blaha P., Scheu C. (2013), Electronic structure of KCa2Nb3O10 as envisaged by density functional theory and valence electron energy loss spectroscopy, Phys. Rev. B 87, 115108. DOI:10.1103/PhysRevB.87.115108, pdf

Vogler C., Bruckner F., Bergmair B., Huber T., Suess D., Dellago C. (2013), Simulating rare switching events of magnetic nanostructures with forward flux sampling, Phys. Rev. B 88, 134409. DOI:10.1103/PhysRevB.88.134409, OpenAccess, pdf

Wachter G., Tőkési K., Betz G., Lemell C., Burgdörfer J. (2013), Modelling surface restructuring by slow highly charged ions, Nucl. Instr. Meth. Phys. Res. B 317, 149–153. DOI:10.1016/j.nimb.2013.01.046, arXiv

Wang L., Poilblanc D., Gu Z.-C., Wen X.-G., Verstraete F. (2013), Constructing a Gapless Spin-Liquid State for the Spin-1/2 J1-J2 Heisenberg Model on a Square Lattice, Phys. Rev. Lett. 111, 037202. DOI:10.1103/PhysRevLett.111.037202, pdf

Wang W., Mariot J.-M., Richter M.C., Heckmann O., Ndiaye W., De Padova P., Taleb-Ibrahimi A., Le Fèvre P., Bertran F., Bondino F., Magnano E., Krempaský J., Blaha P., Cacho C., Parmigiani F., Hricovini K. (2013), Fe t2g band dispersion and spin polarization in thin films of Fe3O4(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited, Phys. Rev. B 87, 085118. DOI:10.1103/PhysRevB.87.085118, pdf

Zhong Z., Tóth A., Held K. (2013a), Theory of spin-orbit coupling at LaAlO3/SrTiO3 interfaces and SrTiO3 surfaces, Phys. Rev. B 87, 161102. DOI:10.1103/PhysRevB.87.161102, pdf

Zhong Z., Wallerberger M., Tomczak J.M., Taranto C., Parragh N., Toschi A., Sangiovanni G., Held K. (2013b), Electronics with correlated oxides: SrVO3/SrTiO3 as a Mott transistor, arXiv:1312.5989http://arxiv-web3.library.cornell.edu/abs/1405.6728

Zhong Z., Zhang Q., Held K. (2013c), Quantum confinement in perovskite oxide heterostructures: Tight binding instead of a nearly free electron picture, Phys. Rev. B 88, 125401. DOI:10.1103/PhysRevB.88.125401, pdf

Zhou Q., Wang B., Wang P., Dellago C., Wang Y., Fang Y. (2013), Nanoparticle-based crystal growth via multistep self-assembly, CrystEngComm 15, 5114. DOI:10.1039/c3ce40497h, OpenAccess

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