Institute of Theoretical and Computational Physics (5150)

  • 8010

    Petersgasse 16 Graz

    Austria

Research Output 1982 2019

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Article
2019
Open Access
photoelectrons
pumps
subtraction
probes
formalism

First-principles quantum transport simulation of CuPc on Au(111) and Ag(111)

Rumetshofer, M., Bauernfeind, D., Arrigoni, E. & von der Linden, W., 28 Jan 2019, In : Physical Review / B. 99, 4, 045148.

Research output: Contribution to journalArticleResearchpeer-review

Impurities
orbitals
Molecules
impurities
simulation

Hall coefficient signals orbital differentiation in the Hund’s metal Sr2RuO4

Zingl, M., Mravlje, J., Aichhorn, M., Parcollet, O. & Georges, A., 2019, In : npj Quantum Materials. 4, 6 p., 35.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Magnetization and entanglement after a geometric quench in the XXZ chain

Gruber, M. & Eisler, V., 6 May 2019, In : Physical Review / B. 99, 17, 174403.

Research output: Contribution to journalArticleResearchpeer-review

Magnetization
Entropy
entropy
magnetization
renormalization group methods

Manipulating surface magnetic order in iron telluride

Trainer, C., Yim, C. M., Heil, C., Giustino, F., Croitori, D., Tsurkan, V., Loidl, A., Rodriguez, E. E. & Stock, C., 2019, In : Science Advances. 5, 3, p. eaav3478 7 p., eaav3478.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Iron
Scanning Tunnelling Microscopy
Iron Compounds
Electrons
Temperature

Model-Based Selection of Cost-Effective Low Impact Development Strategies to Control Water Balance

Leimgruber, J., Krebs, G., Camhy, D. & Muschalla, D., 2019, In : Sustainability . 11, 8, 2440.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
development strategy
water budget
Evapotranspiration
Runoff
water

On the continuum limit of the entanglement Hamiltonian

Eisler, V., Tonni, E. & Peschel, I., 1 Jul 2019, In : Journal of statistical mechanics - theory and experiment. 2019, 073101.

Research output: Contribution to journalArticleResearchpeer-review

Continuum Limit
Entanglement
continuums
Finite Rings
Finite Temperature

Superconductivity in sodalite-like yttrium hydride clathrates

Heil, C., Di Cataldo, S., Bachelet, G. B. & Boeri, L., 10 Jun 2019, In : Physical Review / B. 99, 22, 6 p., 220502.

Research output: Contribution to journalArticleResearchpeer-review

sodalite
clathrates
yttrium
hydrides
superconductivity
2018

Ab-initio study of ABiO3 (A=Ba, Sr, Ca) under high pressure

Smolyanyuk, A., Franchini, C. & Boeri, L., 2018, In : Physical Review / B. 98, 115158.

Research output: Contribution to journalArticleResearchpeer-review

bismuth
tendencies
low pressure
Bismuth
phase diagrams

Absence of superconductivity in iron polyhydrides at high pressures

Heil, C., Bachelet, G. B. & Boeri, L., 13 Jun 2018, In : Physical Review / B. 97, 214510.

Research output: Contribution to journalArticleResearchpeer-review

metallic hydrogen
Superconductivity
Hydrogen
superconductivity
Iron
photoelectrons
pumps
probes
subtraction
data acquisition

A real-frequency solver for the Anderson impurity model based on bath optimization and cluster perturbation theory

Zingl, M., Nuss, M., Bauernfeind, D. & Aichhorn, M., 1 May 2018, In : Physica B: Condensed Matter. 537, p. 254

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
baths
perturbation theory
Impurities
impurities
optimization

Charge redistribution in correlated heterostuctures within nonequilibrium real-space dynamical mean-field theory

Titvinidze, I., Sorantin, M. E., Dorda, A., Von Der Linden, W. & Arrigoni, E., 27 Jul 2018, In : Physical Review / B. 98, 3, 035146.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Mean field theory
Coulomb interactions
Impurities
Charge distribution
Poisson equation

Charge self-consistent many-body corrections using optimized projected localized orbitals

Schüler, M., Peil, O., Kraberger, G. J., Pordzik, R., Marsman, M., Kresse, G., Wehling, T. & Aichhorn, M., 2018, In : Journal of physics / Condensed matter. 30, 47, 10 p., 475901.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene

Fruehwirth, S. M., Meyer, R. & Hauser, A. W., 18 Sep 2018, In : ChemPhysChem. 19, 18, p. 2331-2339 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Graphite
Density functional theory
Screening
graphene
screening

District energy systems: Modelling paradigms and general-purpose tools

Schweiger, G., Heimrath, R., Falay, B., O'Donovan, K., Nageler, P., Pertschy, R., Engel, G., Streicher, W. & Leusbrock, I., 1 Dec 2018, In : Energy. p. 1326-1340

Research output: Contribution to journalArticleResearchpeer-review

Pipe
Feedback
Carbon
Industry

Dynamical mean-field theory on the real-frequency axis: p-d hybridization and atomic physics in SrMnO3

Bauernfeind, D., Zingl, M., Triebl, R., Evertz, H. G. & Aichhorn, M., 27 Mar 2018, In : Physical Review / B. 97, 115156

Research output: Contribution to journalArticleResearchpeer-review

Entanglement negativity bounds for fermionic Gaussian states

Eisert, J., Eisler, V. & Zimborás, Z., 13 Apr 2018, In : Physical Review / B. 97, 16, 12 p., 165123.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Hilbert space
programming
optics
formulations
operators

Evaluation of relativistic transport coefficients and the generalized Spitzer function in devices with 3D geometry and finite collisionality

Kapper, G., Kasilov, S. V., Kernbichler, W. & Aradi, M., 12 Dec 2018, In : Physics of plasmas. 25, 12, p. 122509 9 p.

Research output: Contribution to journalArticleResearchpeer-review

First measurements with atomic beam probe diagnostics on COMPASS

Hacek, P., Berta, M., Anda, G., Aradi, M., Bencze, A., Dunai, D., Krbec, J., Panek, R., Refy, DI., Stockel, J., Weinzettl, V. & Zoletnik, S., 2018, In : Review of scientific instruments. 89, 11, 113506.

Research output: Contribution to journalArticleResearchpeer-review

Atomic beams
COMPASS (programming language)
atomic beams
Detectors
probes

Hydrodynamical phase transition for domain-wall melting in the XY chain

Eisler, V. & Maislinger, F., 22 Oct 2018, In : Physical Review / B. 98, 161117(R).

Research output: Contribution to journalArticleResearchpeer-review

Excitation energy
Domain walls
Covariance matrix
Ground state
domain wall

Impact ionization processes in the steady state of a driven Mott insulating layer coupled to metallic leads

Sorantin, M. E., Arrigoni, E., Dorda, A. & Held, K., 8 Mar 2018, In : Physical Review / B. 97, 11, 10 p., 115113.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Impact ionization
ionization
Energy harvesting
Chemical potential
Ionization

Nested sampling, statistical physics and the Potts model

Pfeifenberger, M., Rumetshofer, M. & von der Linden, W., 15 Dec 2018, In : Journal of computational physics. 375, 368-392, p. 368 392 p., 375.

Research output: Contribution to journalArticleResearchpeer-review

Nonequilibrium Kondo effect in a magnetic field: Auxiliary master equation approach

Fugger, D. M., Dorda, A., Schwarz, F., von Delft, J. & Arrigoni, E., 22 Jan 2018, In : New journal of physics . 20, 1, 12 p., 013030.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Kondo effect
magnetic fields
shift
anomalies
slopes

PLANCKS 2017 - Physics League Across Numerous Countries for Kick-Ass Students

Dorn, G., Pfleger, A. J., Werl, M. & Arrigoni, E., 2018, In : European Journal of Physics. 39, 064001.

Research output: Contribution to journalArticleResearchpeer-review

students
physics
Austria
Netherlands

Properties of the entanglement Hamiltonian for finite free-fermion chains

Eisler, V. & Peschel, I., 10 Oct 2018, In : Journal of statistical mechanics - theory and experiment. 2018, 104001.

Research output: Contribution to journalArticleResearchpeer-review

Entanglement
Fermions
fermions
Ring
Scaling Relations

Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS2

Heil, C., Schlipf, M. & Giustino, F., 10 Aug 2018, In : Physical Review / B. 98, 15 p., 075120.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Fermi surfaces
screening
inclusions
approximation
interactions

Recent EUROfusion Achievements in Support of Computationally Demanding Multiscale Fusion Physics Simulations and Integrated Modeling

Voitsekhovitch, I., Hatzky, R., Coster, D., Imbeaux, F., McDonald, D. C., Feher, T. B., Kang, K. S., Leggate, H., Martone, M., Mochalskyy, S., Sáez, X., Ribeiro, T., Tran, T-M., Gutierrez-Milla, A., Aniel, T., Figat, D., Fleury, L., Hoenen, O., Hollocombe, J., Kaljun, D. & 21 othersManduchi, G., Owsiak, M., Pais, V., Palak, B., Plociennik, M., Signoret, J., Vouland, C., Yadykin, D., Robin, F., Iannone, F., Bracco, G., David, J., Maslennikov, A., Noé, J., Rossi, E., Kamendje, R. L., Heuraux, S., Hölzl, M., Pinches, S. D., Da Silva, F. & Tskhakaya, D., 21 Feb 2018, In : Fusion science and technology. 12 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Spin-orbit coupling and correlations in three-orbital systems

Triebl, R., Kraberger, G. J., Mravlje, J. & Aichhorn, M., 2018, In : Physical Review / B. 98, 205128, 14 p., 205128.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
2017

Ab-initio prediction of the high-pressure phase diagram of BaBiO3

Smolyanyuk, A., Boeri, L. & Franchini, C., 2017, In : Physical Review / B. 96, 035103

Research output: Contribution to journalArticleResearchpeer-review

Phase diagrams
phase diagrams
predictions
Charge density
insulators

Analytical results for the entanglement Hamiltonian of a free-fermion chain

Eisler, V. & Peschel, I., 21 Jun 2017, In : Journal of physics / A. 50, 284003.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Hamiltonians
Fermions
Entanglement
Numerical Calculation
Ground state

Coulomb correlations in 4d and 5d oxides from first principles—or how spin–orbit materials choose their effective orbital degeneracies

Martins, C., Aichhorn, M. & Biermann, S., 2017, In : Journal of physics / Condensed matter. 29, p. 263001

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Dynamical Mean-Field Theory on the Real-Frequency Axis: p-d Hybridizations and Atomic Physics in SrMnO3

Bauernfeind, D., Triebl, R., Zingl, M., Evertz, H. G. & Aichhorn, M., 21 Dec 2017, In : arXiv.org e-Print archive.

Research output: Contribution to journalArticleResearch

First-principles molecular transport calculation for the benzenedithiolate molecule

Rumetshofer, M., Dorn, G., Boeri, L., Arrigoni, E. & von der Linden, W., 4 Oct 2017, In : New journal of physics . 19, 103007

Research output: Contribution to journalArticleResearchpeer-review

Open Access
platinum
electrodes
molecules
gold
Green's functions

Fork tensor-product states: Efficient multiorbital real-time DMFT solver

Bauernfeind, D., Zingl, M., Triebl, R., Aichhorn, M. & Evertz, H. G., 20 Jul 2017, In : Physical review / X . 7, 3, 031013.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
forks
tensors
orbitals
products
impurities

Front dynamics and entanglement in the XXZ chain with a gradient

Eisler, V. & Bauernfeind, D., 3 Nov 2017, In : Physical Review / B. 96, 17, 13 p., 174301.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Magnetization
gradients
Hydrodynamics
profiles
magnetization

Interaction effects in a microscopic quantum wire model with strong spin-orbit interaction

Winkler, G. W., Ganahl, M., Schuricht, D., Evertz, H. G. & Andergassen, S., 1 Jun 2017, In : New Journal of Physics. 19, 6, 063009.

Research output: Contribution to journalArticleResearchpeer-review

quantum wires
spin-orbit interactions
conductivity
interactions
magnetic fields

Maximum entropy formalism for the analytic continuation of matrix-valued Green’s functions

Kraberger, G. J., Triebl, R., Zingl, M. & Aichhorn, M., 2017, In : Physical Review / B. 96, 155128.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Optical properties of Bogoliubov quasiparticles

Schachinger, E. & Carbotte, J. P., 2017, In : Physical Review / B. 95, p. 144516 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Green's function
condensates
Green's functions
Optical properties
Scattering

Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

Sorantin, M. E., Arrigoni, E., Dorda, A. & von der Linden, W., 2 Jun 2017, In : New journal of physics . 19, 06, 21 p., New J. Phys. 19 (2017) 063005.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
impurities
geometry
baths
electric potential
products

Quasi-epitaxial Metal-Halide Perovskite Ligand Shells on PbS Nanocrystals

Sytnyk, M., Yakunin, S., Schöfberger, W., Lechner, R. T., Burian, M., Ludescher, L., Killilea, N. A., Yousefiamin, A., Kriegner, D., Stangl, J., Groiss, H. & Heiss, W., 28 Feb 2017, In : ACS Nano. 11, 2, p. 1246-1256 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Metal halides
metal halides
Perovskite
Nanocrystals
nanocrystals

Solution of an elusive pigment crystal structure from a thin film: a combined X-ray diffraction and computational study

Jones, A. O. F., Röthel, C., Lassnig, R., Bedoya-Martínez, O. N., Christian, P., Salzmann, I., Kunert, B., Winkler, A. & Resel, R., 2017, In : CrystEngComm . 19, 14, p. 1902-1911 10 p.

Research output: Contribution to journalArticleResearchpeer-review

pigments
Pigments
Semiconducting organic compounds
Crystal structure
organic semiconductors

Theoretical prediction of antiferromagnetism in layered perovskite Sr2TcO4

Horvat, A., Pourovskii, L., Aichhorn, M. & Mravlje, J., 2017, In : Physical Review / B. 95, p. 205115

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Thermoelectric properties of a strongly correlated layer

Titvinidze, I., Dorda, A., von der Linden, W. & Arrigoni, E., 5 Sep 2017, In : Physical Review / B. 96, 11, p. 115104 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
2016

A disorder-enhanced quasi-one-dimensional superconductor

Petrovic, A. P., Diane, A., Chernyshov, D., Moritz, H., Salloum, D., Gougeon, P., Potel, M., Boeri, L. & Panagopoulos, C., 2016, In : Nature Communications . 7, 12262.

Research output: Contribution to journalArticleResearchpeer-review

Application of nested sampling in statistical physics: the Potts model

Pfeifenberger, M. J. & Linden, W. V. D., 8 Mar 2016, In : arXiv.org e-Print archive.

Research output: Contribution to journalArticleResearch

File

Application of nested sampling in statistical physics: the Potts model

Pfeifenberger, M. J. & von der Linden, W., 2016, In : arXiv.org e-Print archive.

Research output: Contribution to journalArticleResearch

Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order

Bhandary, S., Assmann, E., Aichhorn, M. & Held, K., 19 Oct 2016, In : Physical Review / B. 94, 155131.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Mean field theory
Discrete Fourier transforms
Density functional theory
density functional theory
orbitals

Effect of 3D magnetic perturbations on the plasma rotation in ASDEX Upgrade

Martitsch, A. F., Kasilov, S. V., Kernbichler, W., Kapper, G., Albert, C. G., Heyn, M. F., Smith, H. M., Strumberger, E., Fietz, S., Suttrop, W., Landreman, M., the ASDEX Upgrade Team & the EUROfusion MST1 Team, 3 Jun 2016, In : Plasma physics and controlled fusion. 58, 7, p. 074007 13 p.

Research output: Contribution to journalArticleResearchpeer-review

torque
Torque
Plasmas
perturbation
Momentum

Electron cyclotron current drive simulations for finite collisionality plasmas in Wendelstein 7-X using the full linearized collision model

Kapper, G., Kasilov, S. V., Kernbichler, W., Martitsch, A. F., Heyn, M. F., Marushchenko, N. B. & Turkin, Y., 30 Nov 2016, In : Physics of plasmas. 23, 11, p. 112511 14 p.

Research output: Contribution to journalArticleResearchpeer-review

cyclotrons
near Earth objects
collisions
electrons
simulation