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Publications 2012

Antol I., Eckert-Maksić M., Vazdar M., Ruckenbauer M., Lischka H. (2012), QM/MM non-adiabatic decay dynamics of formamide in polar and non-polar solvents, Phys. Chem. Chem. Phys. 14, 13262–13272. DOI:10.1039/C2CP41830D, link

Assmann E., Chiesa S., Batrouni G.G., Evertz H.G., Scalettar R.T. (2012), Superconductivity and charge order of confined Fermi systems, Phys. Rev. B 85, 014509. DOI:10.1103/PhysRevB.85.014509, pdf

Ballard A.J., Dellago C. (2012), Toward the Mechanism of Ionic Dissociation in Water, J. Phys. Chem. B 116, 13490–13497. DOI:10.1021/jp309300b

Barbatti M., Lan Z., Crespo-Otero R., Szymczak J.J., Lischka H., Thiel W. (2012), Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adeninea), J. Chem. Phys. 137, 22A503. DOI:10.1063/1.4731649, pdf

Bedolla P.O., Gruber C., Mohn P., Redinger J. (2012), p-electron magnetism in CdS doped with main group elements, J. Phys.: Condens. Matter 24, 476002. DOI:10.1088/0953-8984/24/47/476002

Bergmair B., Huber T., Bruckner F., Vogler C., Suess D. (2012a), Removal of earth’s magnetic field effect on magnetoelastic resonance sensors by an antisymmetric bias field, Sensors and Actuators A: Physical 183, 11–15. DOI:10.1016/j.sna.2012.05.013, OpenAccess

Bergmair B., Liu J., Huber T., Gutfleisch O., Suess D. (2012b), Wireless and passive temperature indicator utilizing the large hysteresis of magnetic shape memory alloys, Appl. Phys. Lett. 101, 042412. DOI:10.1063/1.4739836, pdf

Botana A.S., Tran F., Pardo V., Baldomir D., Blaha P. (2012), Electronic structure of CrN: A comparison between different exchange correlation potentials, Phys. Rev. B 85, 235118. DOI:10.1103/PhysRevB.85.235118, pdf

Breth L., Suess D., Vogler C., Bergmair B., Fuger M., Heer R., Brueckl H. (2012), Thermal switching field distribution of a single domain particle for field-dependent attempt frequency, J. Appl. Phys. 112, 023903. DOI:+10.1063/1.4737413, pdf

Brockt C., Haegeman J., Jennings D., Osborne T.J., Verstraete F. (2012), The continuum limit of a tensor network: a path integral representation, arXiv:1210.5401http://arxiv.org/abs/1210.5401

Bruckner F., Vogler C., Feischl M., Praetorius D., Bergmair B., Huber T., Fuger M., Suess D. (2012), 3D FEM–BEM-coupling method to solve magnetostatic Maxwell equations, J. Magn. Magn. Mater. 324, 1862–1866. DOI:10.1016/j.jmmm.2012.01.016, pdf

Coluzza I., Dellago C. (2012), The configurational space of colloidal patchy polymers with heterogeneous sequences, J. Phys.: Condens. Matter 24, 284111. DOI:10.1088/0953-8984/24/28/284111

Deng X., Ferrero M., Mravlje J., Aichhorn M., Georges A. (2012), Hallmark of strong electronic correlations in LaNiO3: Photoemission kink and broadening of fully occupied bands, Phys. Rev. B 85, 125137. DOI:10.1103/PhysRevB.85.125137, pdf

El-Said A.S., Wilhelm R.A., Heller R., Facsko S., Lemell C., Wachter G., Burgdörfer J., Ritter R., Aumayr F. (2012), Phase Diagram for Nanostructuring CaF2 Surfaces by Slow Highly Charged Ions, Phys. Rev. Lett. 109, 117602. DOI:10.1103/PhysRevLett.109.117602, pdf

Exl L., Auzinger W., Bance S., Gusenbauer M., Reichel F., Schrefl T. (2012), Fast stray field computation on tensor grids, J. Comp. Phys. 231, 2840–2850. DOI:10.1016/j.jcp.2011.12.030, OpenAccess

Fiedler G., Fidler J., Lee J., Schrefl T., Stamps R.L., Braun H.B., Suess D. (2012), Direct calculation of the attempt frequency of magnetic structures using the finite element method, J. Appl. Phys. 111, 093917. DOI:10.1063/1.4712033, pdf

Franchini C., Kováčik R., Marsman M., Murthy S.S., He J., Ederer C., Kresse G. (2012), Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites, J. Phys.: Condens. Matter 24, 235602. DOI:10.1088/0953-8984/24/23/235602

Fytas N.G., Theodorakis P.E., Georgiou I. (2012), Universality aspects of the trimodal random-field Ising model, Eur. Phys. J. B 85, 1–7. DOI:10.1140/epjb/e2012-30731-8, link

Ganahl M., Rabel E., Essler F.H.L., Evertz H.G. (2012), Observation of Complex Bound States in the Spin-1/2 Heisenberg XXZ Chain Using Local Quantum Quenches, Phys. Rev. Lett. 108, 077206. DOI:10.1103/PhysRevLett.108.077206, pdf

Glasbrenner J.K., An J.M., Kudrnovský J., Drchal V., Khmelevskyi S., Turek I., Belashchenko K.D. (2012a), First-principles calculations of transport and magnetic properties of rare-earth materials, in: Proc. SPIE 8461, Spintronics V, p. 84610F. DOI:10.1117/12.930936

Glasbrenner J.K., Belashchenko K.D., Kudrnovský J., Drchal V., Khmelevskyi S., Turek I. (2012b), First-principles study of spin-disorder resistivity of heavy rare-earth metals: Gd–Tm series, Phys. Rev. B 85, 214405. DOI:10.1103/PhysRevB.85.214405, pdf

Gruber C., Bedolla-Velazquez P.O., Redinger J., Mohn P., Marsman M. (2012), p-electron magnetism in doped BaTiO3−xMx (M=C, N, B), EPL 97, 67008. DOI:10.1209/0295-5075/97/67008

Gruber E., Kowarik G., Ladinig F., Waclawek J.P., Schrempf D., Aumayr F., Bereczky R.J., Tőkési K., Gunacker P., Schweigler T., Lemell C., Burgdörfer J. (2012), Temperature control of ion guiding through insulating capillaries, Phys. Rev. A 86, 062901. DOI:10.1103/PhysRevA.86.062901, pdf

Grünwald M., Jungblut S., Dellago C. (2012), Transition Path Sampling of Phase Transitions - Nucleation and Growth in Materials Hard and Soft, in: Hierarchical Methods for Dynamics in Complex Molecular Systems, Forschungszentrum Jülich GmbH, pp. 47–75. ISBN:978-3-89336-768-9

Haegeman J., Pirvu B., Weir D.J., Cirac J.I., Osborne T.J., Verschelde H., Verstraete F. (2012), Variational matrix product ansatz for dispersion relations, Phys. Rev. B 85, 100408. DOI:10.1103/PhysRevB.85.100408, pdf

Hansmann P., Haverkort M.W., Toschi A., Sangiovanni G., Rodolakis F., Rueff J.P., Marsi M., Held K. (2012), Atomic and itinerant effects at the transition-metal x-ray absorption K pre-edge exemplified in the case of V2O3, Phys. Rev. B 85, 115136. DOI:10.1103/PhysRevB.85.115136, pdf

Hetaba W., Blaha P., Tran F., Schattschneider P. (2012), Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential, Phys. Rev. B 85, 205108. DOI:10.1103/PhysRevB.85.205108, pdf

Hsu H., Blaha P., Wentzcovitch R.M. (2012), Ferromagnetic insulating state in tensile-strained LaCoO3 thin films from LDA + U calculations, Phys. Rev. B 85, 140404. DOI:10.1103/PhysRevB.85.140404, pdf

Huber T., Bergmair B., Vogler C., Bruckner F., Hrkac G., Suess D. (2012), Magnetoelastic resonance sensor for remote strain measurements, Appl. Phys. Lett. 101, 042402. DOI:10.1063/1.4735340, pdf

Jennings D., Haegeman J., Osborne T.J., Verstraete F. (2012), Variational quantum field states with symmetry: The continuum limit of a projected entangled pair state, arXiv:1212.3833

Kabliman E., Ruban A.V., Blaha P., Peil O., Schwarz K. (2012), Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model, Applied Sciences 2, 654–668. DOI:10.3390/app2030654

Kerscher T.C., Landgraf W., Podloucky R., Müller S. (2012a), Adsorbate-induced segregation: First-principles study for C/Pt25Rh75(100), Phys. Rev. B 86, 195420. DOI:10.1103/PhysRevB.86.195420, pdf

Kerscher T.C., Schöllhammer G., Herzig P., Wolf W., Podloucky R., Müller S. (2012b), First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition, Phys. Rev. B 86, 014107. DOI:10.1103/PhysRevB.86.014107, pdf

Khmelevskyi S. (2012), Antiferromagnetic ordering on the frustrated fcc lattice in the intermetallic compound GdPtBi, Phys. Rev. B 86, 104429. DOI:10.1103/PhysRevB.86.104429, pdf

Khmelevskyi S., Mohn P. (2012), Covalent magnetism, exchange interactions and anisotropy of the high temperature layered antiferromagnet MnB2, J. Phys.: Condens. Matter 24, 016001. DOI:10.1088/0953-8984/24/1/016001

Khmelevskyi S., Redinger J., Shick A.B., Mohn P. (2012), One-dimensional magnetism in metallic MnB4, in: Proceedings of the ICM2012, Presented at the ICM2012.

Knap M., Berg E., Ganahl M., Demler E. (2012), Clustered Wigner-crystal phases of cold polar molecules in arrays of one-dimensional tubes, Phys. Rev. B 86, 064501. DOI:10.1103/PhysRevB.86.064501, pdf

Koller D., Tran F., Blaha P. (2012), Improving the modified Becke-Johnson exchange potential, Phys. Rev. B 85, 155109. DOI:10.1103/PhysRevB.85.155109, pdf

Krüger M., Schenk M., Hommelhoff P., Wachter G., Lemell C., Burgdörfer J. (2012), Interaction of ultrashort laser pulses with metal nanotips: a model system for strong-field phenomena, New J. Phys. 14, 085019. DOI:10.1088/1367-2630/14/8/085019, OpenAccess

Kudrnovský J., Drchal V., Turek I., Khmelevskyi S., Glasbrenner J.K., Belashchenko K.D. (2012), Spin-disorder resistivity of ferromagnetic metals from first principles: The disordered-local-moment approach, Phys. Rev. B 86, 144423. DOI:10.1103/PhysRevB.86.144423, pdf

Kungwan N., Plasser F., Aquino A.J.A., Barbatti M., Wolschann P., Lischka H. (2012), The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study, Phys. Chem. Chem. Phys. 14, 9016–9025. DOI:10.1039/C2CP23905A, link

Kvashnin Y.O., Khmelevskyi S., Kudrnovský J., Yaresko A.N., Genovese L., Bruno P. (2012), Noncollinear magnetic ordering in compressed FePd3 ordered alloy: A first principles study, Phys. Rev. B 86, 174429. DOI:10.1103/PhysRevB.86.174429, pdf

Lang P., Mohn P., Falahati A., Kozeschnik E. (2012), Ab Initio Simulations of Vacancy-Solute Clusters in Al-Mg-Si and Al-Zn-Mg Alloys, in: Weiland, H., Rollett, A.D., Cassada, W.A. (Eds.), ICAA13: 13th International Conference on Aluminum Alloys, John Wiley & Sons, Inc., pp. 273–277. DOI:10.1002/9781118495292.ch42

Laskowski R., Blaha P. (2012a), Calculations of NMR chemical shifts with APW-based methods, Phys. Rev. B 85, 035132. DOI:10.1103/PhysRevB.85.035132, pdf

Laskowski R., Blaha P. (2012b), Origin of NMR shielding in fluorides, Phys. Rev. B 85, 245117. DOI:10.1103/PhysRevB.85.245117, pdf

Lee H., Foyevtsova K., Ferber J., Aichhorn M., Jeschke H.O., Valentí R. (2012), Dynamical cluster approximation within an augmented plane wave framework: Spectral properties of SrVO3, Phys. Rev. B 85, 165103. DOI:10.1103/PhysRevB.85.165103, pdf

Libisch F., Huang C., Liao P., Pavone M., Carter E.A. (2012), Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection, Phys. Rev. Lett. 109, 198303. DOI:10.1103/PhysRevLett.109.198303, pdf

Libisch F., Rotter S., Burgdörfer J. (2012), Coherent transport through graphene nanoribbons in the presence of edge disorder, New J. Phys. 14, 123006. DOI:10.1088/1367-2630/14/12/123006, OpenAccess

Liertzer M., Feist J., Nagele S., Burgdörfer J. (2012), Multielectron Transitions Induced by Neutron Impact on Helium, Phys. Rev. Lett. 109, 013201. DOI:10.1103/PhysRevLett.109.013201, pdf

Mittendorfer F., Weinert M., Podloucky R., Redinger J. (2012), Strain and Structure Driven Complex Magnetic Ordering of a CoO Overlayer on Ir(100), Phys. Rev. Lett. 109, 015501. DOI:10.1103/PhysRevLett.109.015501, pdf

Mravlje J., Aichhorn M., Georges A. (2012), Origin of the High Néel Temperature in SrTcO3, Phys. Rev. Lett. 108, 197202. DOI:10.1103/PhysRevLett.108.197202, pdf

Murg V., Korepin V.E., Verstraete F. (2012), Algebraic Bethe ansatz and tensor networks, Phys. Rev. B 86, 045125. DOI:10.1103/PhysRevB.86.045125, pdf

Nagasako N., Asahi R., Hafner J. (2012), Ideal tensile and shear strength of a gum metal approximant: Ab initio density functional calculations, Phys. Rev. B 85, 024122. DOI:10.1103/PhysRevB.85.024122, pdf

Nomura Y., Kaltak M., Nakamura K., Taranto C., Sakai S., Toschi A., Arita R., Held K., Kresse G., Imada M. (2012), Effective on-site interaction for dynamical mean-field theory, Phys. Rev. B 86, 085117. DOI:10.1103/PhysRevB.86.085117, pdf

Nuss M., Heil C., Ganahl M., Knap M., Evertz H.G., Arrigoni E., von der Linden W. (2012), Steady-state spectra, current, and stability diagram of a quantum dot: A nonequilibrium variational cluster approach, Phys. Rev. B 86, 245119. DOI:10.1103/PhysRevB.86.245119, OpenAccess

Paier J., Ren X., Rinke P., Scuseria G.E., Grüneis A., Kresse G., Scheffler M. (2012), Assessment of correlation energies based on the random-phase approximation, New J. Phys. 14, 043002. DOI:10.1088/1367-2630/14/4/043002, OpenAccess

Petersen J., Wohlgemuth M., Sellner B., Bonačić-Koutecký V., Lischka H., Mitrić R. (2012), Laser pulse trains for controlling excited state dynamics of adenine in water, Phys. Chem. Chem. Phys. 14, 4687–4694. DOI:10.1039/C2CP24002E, link

Pirvu B., Haegeman J., Verstraete F. (2012), Matrix product state based algorithm for determining dispersion relations of quantum spin chains with periodic boundary conditions, Phys. Rev. B 85, 035130. DOI:10.1103/PhysRevB.85.035130, pdf

Pižorn I., Verstraete F. (2012), Variational Numerical Renormalization Group: Bridging the Gap between NRG and Density Matrix Renormalization Group, Phys. Rev. Lett. 108, 067202. DOI:10.1103/PhysRevLett.108.067202, pdf

Plasser F., Aquino A.J.A., Hase W.L., Lischka H. (2012a), UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions, J. Phys. Chem. A 116, 11151–11160. DOI:10.1021/jp304725r

Plasser F., Barbatti M., Aquino A.J.A., Lischka H. (2012b), Electronically excited states and photodynamics: a continuing challenge, Theor. Chem. Acc. 131, 1–14. DOI:10.1007/s00214-011-1073-y, link

Plasser F., Granucci G., Pittner J., Barbatti M., Persico M., Lischka H. (2012c), Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer, J. Chem. Phys. 137, 22A514. DOI:10.1063/1.4738960, pdf

Plasser F., Lischka H. (2012), Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations, J. Chem. Theory Comput. 8, 2777–2789. DOI:10.1021/ct300307c

Reith D., Stöhr M., Podloucky R., Kerscher T.C., Müller S. (2012), First-principles modeling of temperature- and concentration-dependent solubility in the phase-separating alloy FexCu1−x, Phys. Rev. B 86, 020201. DOI:10.1103/PhysRevB.86.020201, pdf

Rocquefelte X., Schwarz K., Blaha P. (2012), Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures, Sci. Rep. 2. DOI:10.1038/srep00759, OpenAccess

Sangiovanni G., Wissgott P., Assaad F., Toschi A., Held K. (2012), Enhancement of the effective disorder potential and thermopower in NaxCoO2 through electron-phonon coupling, Phys. Rev. B 86, 035123. DOI:10.1103/PhysRevB.86.035123, pdf

Scrinzi A. (2012), t-SURFF: fully differential two-electron photo-emission spectra, New J. Phys. 14, 085008. DOI:10.1088/1367-2630/14/8/085008, OpenAccess

Shepherd J.J., Grüneis A., Booth G.H., Kresse G., Alavi A. (2012), Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems, Phys. Rev. B 86, 035111. DOI:10.1103/PhysRevB.86.035111, pdf

Starke R., Kresse G. (2012), Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator, Phys. Rev. B 85, 075119. DOI:10.1103/PhysRevB.85.075119, pdf

Strocov V.N., Shi M., Kobayashi M., Monney C., Wang X., Krempasky J., Schmitt T., Patthey L., Berger H., Blaha P. (2012), Three-Dimensional Electron Realm in VSe2 by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves, Phys. Rev. Lett. 109, 086401. DOI:10.1103/PhysRevLett.109.086401, pdf

Subramaniam D., Libisch F., Li Y., Pauly C., Geringer V., Reiter R., Mashoff T., Liebmann M., Burgdörfer J., Busse C., Michely T., Mazzarello R., Pratzer M., Morgenstern M. (2012), Wave-Function Mapping of Graphene Quantum Dots with Soft Confinement, Phys. Rev. Lett. 108, 046801. DOI:10.1103/PhysRevLett.108.046801, pdf

Szalay P.G., Müller T., Gidofalvi G., Lischka H., Shepard R. (2012), Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications, Chem. Rev. 112, 108–181. DOI:10.1021/cr200137a

Tao L., Scrinzi A. (2012), Photo-electron momentum spectra from minimal volumes: the time-dependent surface flux method, New J. Phys. 14, 013021. DOI:10.1088/1367-2630/14/1/013021, OpenAccess

Taranto C., Sangiovanni G., Held K., Capone M., Georges A., Toschi A. (2012), Signature of antiferromagnetic long-range order in the optical spectrum of strongly correlated electron systems, Phys. Rev. B 85, 085124. DOI:10.1103/PhysRevB.85.085124, pdf

Theodorakis P.E., Fytas N.G. (2012a), A study for the static properties of symmetric linear multiblock copolymers under poor solvent conditions, J. Chem. Phys. 136, 094902. DOI:10.1063/1.3689303, pdf

Theodorakis P.E., Fytas N.G. (2012b), Monte Carlo study of the triangular Blume-Capel model under bond randomness, Phys. Rev. E 86, 011140. DOI:10.1103/PhysRevE.86.011140, pdf

Toschi A., Arita R., Hansmann P., Sangiovanni G., Held K. (2012), Quantum dynamical screening of the local magnetic moment in Fe-based superconductors, Phys. Rev. B 86, 064411. DOI:10.1103/PhysRevB.86.064411, pdf

Tran F. (2012), On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals, Phys. Lett. A 376, 879–882. DOI:10.1016/j.physleta.2012.01.022, OpenAccess

Tran F., Koller D., Blaha P. (2012), Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt, Phys. Rev. B 86, 134406. DOI:10.1103/PhysRevB.86.134406, pdf

Valli A., Sangiovanni G., Toschi A., Held K. (2012), Correlation effects in transport properties of interacting nanostructures, Phys. Rev. B 86, 115418. DOI:10.1103/PhysRevB.86.115418, pdf

Wachter G., Lemell C., Burgdörfer J., Schenk M., Krüger M., Hommelhoff P. (2012), Electron rescattering at metal nanotips induced by ultrashort laser pulses, Phys. Rev. B 86, 035402. DOI:10.1103/PhysRevB.86.035402, pdf

Warczok P., Ženíšek J., Kozeschnik E. (2012), Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions, Comput. Mater. Sci. 60, 59–65. DOI:10.1016/j.commatsci.2012.02.033, OpenAccess

Wilms J., Vidal J., Verstraete F., Dusuel S. (2012), Finite-temperature mutual information in a simple phase transition, J. Stat. Mech. 2012, P01023. DOI:10.1088/1742-5468/2012/01/P01023

Wissgott P., Kuneš J., Toschi A., Held K. (2012), Dipole matrix element approach versus Peierls approximation for optical conductivity, Phys. Rev. B 85, 205133. DOI:10.1103/PhysRevB.85.205133, pdf

Zauner V., Ganahl M., Evertz H.G., Nishino T. (2012), Time Evolution within a Comoving Window: Scaling of signal fronts and magnetization plateaus after a local quench in quantum spin chains, arXiv:1207.0862http://arxiv.org/abs/1207.0862

Zelený T., Ruckenbauer M., Aquino A.J.A., Müller T., Lankaš F., Dršata T., Hase W.L., Nachtigallová D., Lischka H. (2012), Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine, J. Am. Chem. Soc. 134, 13662–13669. DOI:10.1021/ja3028845

Zhong Z., Wissgott P., Held K., Sangiovanni G. (2012), Microscopic understanding of the orbital splitting and its tuning at oxide interfaces, EPL 99, 37011. DOI:10.1209/0295-5075/99/37011, OpenAccess

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