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Publications 2011

Aichhorn M., Pourovskii L., Georges A. (2011), Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO, Phys. Rev. B 84, 054529. DOI:10.1103/PhysRevB.84.054529, pdf

Aquino A.J.A., Nachtigallová D., Hobza P., Truhlar D.G., Hättig C., Lischka H. (2011), The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study, J. Comput. Chem. 32, 1217–1227. DOI:10.1002/jcc.21702 

Barbatti M., Aquino A.J.A., Szymczak J.J., Nachtigallová D., Lischka H. (2011a), Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation, Phys. Chem. Chem. Phys. 13, 6145–6155. DOI:10.1039/C0CP01327G, link

Barbatti M., Szymczak J.J., Aquino A.J.A., Nachtigallová D., Lischka H. (2011b), The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study, J. Chem. Phys. 134, 014304. DOI:10.1063/1.3521498, pdf

Betz T., Manz S., Bücker R., Berrada T., Koller C., Kazakov G., Mazets I.E., Stimming H.P., Perrin A., Schumm T., Schmiedmayer J. (2011), Two-Point Phase Correlations of a One-Dimensional Bosonic Josephson Junction, Phys. Rev. Lett. 106, 020407. DOI:10.1103/PhysRevLett.106.020407, pdf

Březinová I., Collins L.A., Ludwig K., Schneider B.I., Burgdörfer J. (2011), Wave chaos in the nonequilibrium dynamics of the Gross-Pitaevskii equation, Phys. Rev. A 83, 043611. DOI:10.1103/PhysRevA.83.043611, pdf

Cirac J.I., Poilblanc D., Schuch N., Verstraete F. (2011), Entanglement spectrum and boundary theories with projected entangled-pair states, Phys. Rev. B 83, 245134. DOI:10.1103/PhysRevB.83.245134, pdf

Cwiklik L., Aquino A.J.A., Vazdar M., Jurkiewicz P., Pittner J., Hof M., Lischka H. (2011), Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study, J. Phys. Chem. A 115, 11428–11437. DOI:10.1021/jp205966b

Das H., Sangiovanni G., Valli A., Held K., Saha-Dasgupta T. (2011), Size Control of Charge-Orbital Order in Half-Doped Manganite La0.5Ca0.5MnO3, Phys. Rev. Lett. 107, 197202. DOI:10.1103/PhysRevLett.107.197202, pdf

Franchini C., Chen X.-Q., Podloucky R. (2011), Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study, J. Phys.: Condens. Matter 23, 045004. DOI:10.1088/0953-8984/23/4/045004

Grond J., Betz T., Hohenester U., Mauser N.J., Schmiedmayer J., Schumm T. (2011), The Shapiro effect in atomchip-based bosonic Josephson junctions, New J. Phys. 13, 065026. DOI:10.1088/1367-2630/13/6/065026, OpenAccess

Grüneis A., Booth G.H., Marsman M., Spencer J., Alavi A., Kresse G. (2011), Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set, J. Chem. Theory Comput. 7, 2780–2785. DOI:10.1021/ct200263g

Haas P., Tran F., Blaha P., Schwarz K. (2011), Construction of an optimal GGA functional for molecules and solids, Phys. Rev. B 83, 205117. DOI:10.1103/PhysRevB.83.205117, pdf

Haegeman J., Cirac J.I., Osborne T.J., Pižorn I., Verschelde H., Verstraete F. (2011), Time-Dependent Variational Principle for Quantum Lattices, Phys. Rev. Lett. 107, 070601. DOI:10.1103/PhysRevLett.107.070601, pdf

Hou H.-C., Suess D., Liao J.-W., Lin M.-S., Lin H.-J., Chang F.-H., Lai C.-H. (2011), Direct probing magnetization reversal of exchange-coupled-composite media by x-ray magnetic circular dichroism, Appl. Phys. Lett. 98, 262507. DOI:10.1063/1.3603945, pdf

Hsu H., Blaha P., Cococcioni M., Wentzcovitch R.M. (2011), Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite, Phys. Rev. Lett. 106, 118501. DOI:10.1103/PhysRevLett.106.118501, pdf

Kabliman E., Blaha P., Schwarz K., Peil O.E., Ruban A.V., Johansson B. (2011a), Configurational thermodynamics of the Fe-Cr σ phase, Phys. Rev. B 84, 184206. DOI:10.1103/PhysRevB.84.184206, pdf

Kabliman E., Blaha P., Schwarz K., Ruban A.V., Johansson B. (2011b), Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase, Phys. Rev. B 83, 092201. DOI:10.1103/PhysRevB.83.092201, pdf

Kabliman E., Ruban A., Blaha P., Schwarz K. (2011c), The Atomic Site Occupancies in the Fe-Cr σ-Phase, Solid State Phenomena 170, 13–16. DOI:10.4028/www.scientific.net/SSP.170.13, link

Khmelevskyi S., Shick A.B., Mohn P. (2011), Element-specific analysis of the magnetic anisotropy in Mn-based antiferromagnetic alloys from first principles, Phys. Rev. B 83, 224419. DOI:10.1103/PhysRevB.83.224419, pdf

Köfinger J., Hummer G., Dellago C. (2011), Single-file water in nanopores, Phys. Chem. Chem. Phys. 13, 15403–15417. DOI:10.1039/C1CP21086Flink

Koller D., Tran F., Blaha P. (2011), Merits and limits of the modified Becke-Johnson exchange potential, Phys. Rev. B 83, 195134. DOI:10.1103/PhysRevB.83.195134, pdf

Lazar P., Jahnátek M., Hafner J., Nagasako N., Asahi R., Blaas-Schenner C., Stöhr M., Podloucky R. (2011), Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti3Nb, Phys. Rev. B 84, 054202. DOI:10.1103/PhysRevB.84.054202, pdf

Lechner W., Dellago C., Bolhuis P.G. (2011a), Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble, J. Chem. Phys. 135, 154110. DOI:10.1063/1.3651367, pdf

Lechner W., Dellago C., Bolhuis P.G. (2011b), Role of the Prestructured Surface Cloud in Crystal Nucleation, Phys. Rev. Lett. 106, 085701. DOI:10.1103/PhysRevLett.106.085701, pdf

Libisch F., Rotter S., Burgdörfer J. (2011), Disorder scattering in graphene nanoribbons, Phys. Status Solidi B 248, 2598–2603. DOI:10.1002/pssb.201100157

Ma J., Michaelides A., Alfè D., Schimka L., Kresse G., Wang E. (2011), Adsorption and diffusion of water on graphene from first principles, Phys. Rev. B 84, 033402. DOI:10.1103/PhysRevB.84.033402, pdf

Maleki H., Theodorakis P.E. (2011), Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study, J. Phys.: Condens. Matter 23, 505104. DOI:10.1088/0953-8984/23/50/505104

Mittendorfer F., Garhofer A., Redinger J., Klimeš J., Harl J., Kresse G. (2011), Graphene on Ni(111): Strong interaction and weak adsorption, Phys. Rev. B 84, 201401. DOI:10.1103/PhysRevB.84.201401, pdf

Moll P.J.W., Kanter J., McDonald R.D., Balakirev F., Blaha P., Schwarz K., Bukowski Z., Zhigadlo N.D., Katrych S., Mattenberger K., Karpinski J., Batlogg B. (2011), Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancement λ≈1 in Ru and Fe phosphides, Phys. Rev. B 84, 224507. DOI:10.1103/PhysRevB.84.224507, pdf

Mravlje J., Aichhorn M., Miyake T., Haule K., Kotliar G., Georges A. (2011), Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in Sr2RuO4, Phys. Rev. Lett. 106, 096401. DOI:10.1103/PhysRevLett.106.096401, pdf

Nachtigallová D., Aquino A.J.A., Szymczak J.J., Barbatti M., Hobza P., Lischka H. (2011), Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms, J. Phys. Chem. A 115, 5247–5255. DOI:10.1021/jp201327w

Nagoya A., Asahi R., Kresse G. (2011), First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications, J. Phys.: Condens. Matter 23, 404203. DOI:10.1088/0953-8984/23/40/404203

Pederzoli M., Pittner J., Barbatti M., Lischka H. (2011), Nonadiabatic Molecular Dynamics Study of the cis–trans Photoisomerization of Azobenzene Excited to the S1 State, J. Phys. Chem. A 115, 11136–11143. DOI:10.1021/jp2013094

Pižorn I., Wang L., Verstraete F. (2011), Time evolution of projected entangled pair states in the single-layer picture, Phys. Rev. A 83, 052321. DOI:10.1103/PhysRevA.83.052321, pdf

Plasser F., Lischka H. (2011), Semiclassical dynamics simulations of charge transport in stacked π-systems, J. Chem. Phys. 134, 034309. DOI:10.1063/1.3526697, pdf

Poulin D., Qarry A., Somma R., Verstraete F. (2011), Quantum Simulation of Time-Dependent Hamiltonians and the Convenient Illusion of Hilbert Space, Phys. Rev. Lett. 106, 170501. DOI:10.1103/PhysRevLett.106.170501, pdf

Rocquefelte X., Schwarz K., Blaha P. (2011), Comment on “High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide”, Phys. Rev. Lett. 107, 239701. DOI:10.1103/PhysRevLett.107.239701, pdf

Rohringer G., Toschi A., Katanin A., Held K. (2011), Critical Properties of the Half-Filled Hubbard Model in Three Dimensions, Phys. Rev. Lett. 107, 256402. DOI:10.1103/PhysRevLett.107.256402, pdf

Schimka L., Harl J., Kresse G. (2011), Improved hybrid functional for solids: The HSEsol functional, J. Chem. Phys. 134, 024116. DOI:10.1063/1.3524336, pdf

Schneider B.I., Feist J., Nagele S., Pazourek R., Hu S., Collins L.A., Burgdörfer J. (2011), Recent Advances in Computational Methods for the Solution of the Time-Dependent Schrödinger Equation for the Interaction of Short, Intense Radiation with One and Two Electron Systems, in: Bandrauk, A.D., Ivanov, M. (Eds.), Quantum Dynamic Imaging, CRM Series in Mathematical Physics, Springer New York, pp. 149–208. DOI:10.1007/978-1-4419-9491-2_10

Schweigler T., Lemell C. (2011), Simulation of transmission of slow highly charged ions through insulating tapered macro-capillaries, Nucl. Instr. Meth. Phys. Res. B 269, 1253–1256. DOI:10.1016/j.nimb.2010.11.037

Spiel C., Blaha P., Suchorski Y., Schwarz K., Rupprechter G. (2011), CeO2/Pt(111) interface studied using first-principles density functional theory calculations, Phys. Rev. B 84, 045412. DOI:10.1103/PhysRevB.84.045412, pdf

Stimming H.P., Mauser N.J., Schmiedmayer J., Mazets I.E. (2011), Dephasing in coherently split quasicondensates, Phys. Rev. A 83, 023618. DOI:10.1103/PhysRevA.83.023618, pdf

Stroppa A., Kresse G., Continenza A. (2011), Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional, Phys. Rev. B 83, 085201. DOI:10.1103/PhysRevB.83.085201, pdf

Suess D., Breth L., Lee J., Fuger M., Vogler C., Bruckner F., Bergmair B., Huber T., Fidler J., Schrefl T. (2011), Calculation of coercivity of magnetic nanostructures at finite temperatures, Phys. Rev. B 84, 224421. DOI:10.1103/PhysRevB.84.224421, pdf

Sun J., Marsman M., Csonka G.I., Ruzsinszky A., Hao P., Kim Y.-S., Kresse G., Perdew J.P. (2011a), Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method, Phys. Rev. B 84, 035117. DOI:10.1103/PhysRevB.84.035117, pdf

Sun J., Marsman M., Ruzsinszky A., Kresse G., Perdew J.P. (2011b), Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional, Phys. Rev. B 83, 121410. DOI:10.1103/PhysRevB.83.121410, pdf

Temme K., Osborne T.J., Vollbrecht K.G., Poulin D., Verstraete F. (2011), Quantum Metropolis sampling, Nature 471, 87–90. DOI:10.1038/nature09770

Theodorakis P.E., Hsu H.-P., Paul W., Binder K. (2011), Computer simulation of bottle-brush polymers with flexible backbone: Good solvent versus theta solvent conditions, J. Chem. Phys. 135, 164903. DOI:10.1063/1.3656072, pdf

Tiwald P., Lemell C., Schüller A., Winter H., Burgdörfer J. (2011), Atomic scattering potentials for an aluminum surface: Test of ab initio calculations, Nucl. Instr. Meth. Phys. Res. B, Inelastic Ion-Surface Collisions Proceedings of the 18th International Workshop on Inelastic Ion-Surface Collisions (IISC-18) 269, 1221–1224. DOI:10.1016/j.nimb.2010.11.090

Toschi A., Rohringer G., Katanin A.A., Held K. (2011), Ab initio calculations with the dynamical vertex approximation, Ann. Phys. 523, 698–705. DOI:10.1002/andp.201100036

Tran F., Blaha P. (2011), Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set, Phys. Rev. B 83, 235118. DOI:10.1103/PhysRevB.83.235118, pdf

Vogler C., Bruckner F., Fuger M., Bergmair B., Huber T., Fidler J., Suess D. (2011), Three-dimensional magneto-resistive random access memory devices based on resonant spin-polarized alternating currents, J. Appl. Phys. 109, 123901. DOI:10.1063/1.3596813, pdf

Wang L., Gu Z.-C., Verstraete F., Wen X.-G. (2011), Spin-liquid phase in spin-1/2 square J1-J2 Heisenberg model: A tensor product state approach, arXiv:1112.3331. arXiv

Wang L., Pižorn I., Verstraete F. (2011), Monte Carlo simulation with tensor network states, Phys. Rev. B 83, 134421. DOI:10.1103/PhysRevB.83.134421, pdf

Wang L., Verstraete F. (2011), Cluster update for tensor network states, arXiv:1110.4362. arXiv

Warczok P., Reith D., Schober M., Leitner H., Podloucky R., Kozeschnik E. (2011a), Investigation of Cu precipitation in bcc-Fe – Comparison of numerical analysis with experiment, Int. J. Mater. Res. 102, 709–716. DOI:10.3139/146.110524

Warczok P., Shan Y., Schober M., Leitner H., Kozeschnik E. (2011b), Analysis of Clustering Characteristics during early Stages of Cu Precipitation in bcc-Fe, Solid State Phenomena 172-174, 309–314. DOI:10.4028/www.scientific.net/SSP.172-174.309

Wilms J., Troyer M., Verstraete F. (2011), Mutual information in classical spin models, J. Stat. Mech. 2011, P10011. DOI:10.1088/1742-5468/2011/10/P10011

Wissgott P., Toschi A., Sangiovanni G., Held K. (2011), Effects of electronic correlations and disorder on the thermopower of NaxCoO2, Phys. Rev. B 84, 085129. DOI:10.1103/PhysRevB.84.085129, pdf

Zelený T., Hobza P., Nachtigallová D., Ruckenbauer M., Lischka H. (2011), Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA, Collection of Czechoslovak Chemical Communications 76, 631–643. DOI:10.1135/cccc2011046

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