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/C1CP21086F, link
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