Institute of Theoretical and Computational Physics (5150)

  • 8010

    Petersgasse 16 Graz

    Austria

Research Output 1982 2019

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

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

Superconductivity in sodalite-like yttrium hydride clathrates

Heil, C., Di Cataldo, S., Bachelet, G. B. & Boeri, L., 2019, (Submitted) In : arXiv.org e-Print archive. 1901.04001, 1901.04001.

Research output: Contribution to journalArticleResearch

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

Advanced neutral alkali beam diagnostics for applications in fusion research (invited)

W7-X Team, 1 Oct 2018, In : Review of scientific instruments. 89, 10, 10D107.

Research output: Contribution to journalReview articleResearchpeer-review

alkalies
Fusion reactions
fusion
resonance charge exchange
Plasmas
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

Atomic Beam Probe diagnostic for plasma edge current measurements at COMPASS

Réfy, D. I., Hacek, P., Zoletnik, S., Dunai, D., Anda, G., Lampert, M., Aradi, M., Bencze, A., Berta, M., Krbec, J., Weinzettl, V., Panek, R., Hegedus, S., Nagy, D., Palánkai, M., Kádi, J. & Leskó, B., 1 Jan 2018, 45th EPS Conference on Plasma Physics, EPS 2018. European Physical Society (EPS), Vol. 2018-July. p. 1028-1031 4 p.

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Auxiliary Master Equation Approach to the Interacting Resonant Level Model

Fugger, D. M., Sorantin, M. E., Dorda, A., von der Linden, W. & Arrigoni, E., 17 Oct 2018.

Research output: Contribution to conferencePosterResearch

Auxiliary master equation approach within stochastic wave functions

Fugger, D. M., Sorantin, M. E., Dorda, A., von der Linden, W. & Arrigoni, E., 5 Apr 2018.

Research output: Contribution to conferencePosterResearch

wave functions
theses
stochastic processes
sampling
operators

Bayesian Analysis of Femtosecond Pump-Probe Photoelectron-Photoion Coincidence Spectra

Heim, P., Rumetshofer, M., Ranftl, S., Thaler, B., Ernst, W. E., Koch, M. & von der Linden, W., Jun 2018, p. 1.

Research output: Contribution to conferenceAbstractResearchpeer-review

Bayesian Analysis of Femtosecond Pump-Probe Photoion Coincidence Measurements

Heim, P., Rumetshofer, M., Thaler, B., Ernst, W. E., Koch, M. & von der Linden, W., Sep 2018, 68th Annual Meeting of the Austrian Physical Society. Graz: Verlag der Technischen Universität Graz, p. 26

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Bayesian probability theory to identify false coincidences in coincidence experiments

Heim, P., Rumetshofer, M., Thaler, B., Ernst, W. E., von der Linden, W. & Koch, M., Jul 2018, (Accepted/In press) UP2018 - Proceedings. EPJ Web of Conferences , 3 p.

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

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

CuPc on Au(111) and Ag(111) and Bayesian analytical continuation

Rumetshofer, M., Bauernfeind, D. & von der Linden, W., 2018.

Research output: Contribution to conferencePosterResearch

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

Fast Full Wave Simulation of Ultrasonic Pulse-Echo Testing by Iterative Coupling of Analytical and Numerical Methods

Albert, C., Bauer, P. & Von Der Linden, W., 13 Jun 2018, In : SAE Technical Papers. 2018-June, June

Research output: Contribution to journalConference articleResearchpeer-review

Materials testing
Steel structures
Computational efficiency
Transfer functions
Numerical models

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

Hydrological trends in a small research basin

Krebs, G., Weidemann, S., Fuchs, R., Leimgruber, J., Camhy, D., Krall, E., Schatzl, R. & Muschalla, D., 2018.

Research output: Contribution to conferencePosterResearchpeer-review

Hydro-meteorological trends in a small research basin

Krebs, G., Leimgruber, J., Camhy, D., Schatzl, R. & Muschalla, D., 12 Sep 2018.

Research output: Contribution to conferenceAbstractResearchpeer-review

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

Kinetic modeling of plasma response to RMPs for a tokamak in full toroidal geometry

Albert, C. G., Heyn, M. F., Kasilov, S. V. & Kernbichler, W., 1 Jan 2018, 45th EPS Conference on Plasma Physics, EPS 2018. European Physical Society (EPS), Vol. 2018-July. p. 709-712 4 p.

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Master Equations Versus Keldysh Green's Functions for Correlated Quantum Systems Out of Equilibrium

Arrigoni, E. & Dorda, A., 2018, Out-of-Equilibrium Physics of Correlated Electron Systems. Citro, R. & Mancini, F. (eds.). Cham, Switzerland: Springer International Publishing AG , Vol. 191. p. 121-188 68 p. (Springer Series in Solid-State Sciences).

Research output: Chapter in Book/Report/Conference proceedingChapterResearch

Green's functions
lectures
physics
education
impurities

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

Runaway electron modelling in the ETS self-consistent core transport simulator

Pokol, GI., Olasz, S., Erdos, B., Papp, G., Aradi, M., Jonsson, T., Peysson, Y., Decker, J., Hoppe, M., Fülöp, T., Coster, D., Kalupin, D., Strand, P. & Ferreira, J., 2018.

Research output: Contribution to conferenceAbstractResearch

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

Unusual Pressure-Induced Periodic Lattice Distortion in SnSe2

Ying, J., Paudyal, H., Heil, C., Chen, X-J., Struzhkin, V. V. & Margine, E. R., 12 Jul 2018, In : Physical review letters. 121, 027003.

Research output: Contribution to journalLetterResearchpeer-review

Fermi surfaces
x ray diffraction
transition metals
tin
density functional theory
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

Advanced Multipoles for Accelerator Magnets: Theoretical Analysis and Their Measurement

Schnizer, P. & Schnizer, B., 2017, Springer Tracts in Modern Physics. Springer Verlag

Research output: Chapter in Book/Report/Conference proceedingChapterResearchpeer-review

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

Efficient real-frequency solvers for DMFT From optimal bath representation to exact results

Zingl, M., Nuss, M., Bauernfeind, D., Triebl, R., Evertz, H. G. & Aichhorn, M., 20 Jul 2017.

Research output: Contribution to conferencePosterResearch