MPSD-Publikationen

Zeitschriftenartikel

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim

The Journal of Chemical Physics 152 (12), 124101 (2020)

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Zeitschriftenartikel

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A. A. Correa, U. de Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. Sato, C. Schäfer, I. Theophilou, A. Welden, A. Rubio

The Journal of Chemical Physics 152 (12), 124119 (2020)

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Zeitschriftenartikel

Electron–phonon-driven three-dimensional metallicity in an insulating cuprate

E. Baldini, M. A. Sentef, S. Acharya, T. Brumme, E. Sheveleva, F. Lyzwa, E. Pomjakushina, C. Bernhard, M. van Schilfgaarde, F. Carbone, A. Rubio, C. Weber

Proceedings of the National Academy of Sciences of the United States of America 117 (12), 6409–6416 (2020)

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Zeitschriftenartikel

Direct observation of nuclear reorganization driven by ultrafast spin transitions

Y. Jiang, L. C. Liu, A. Sarracini, K. M. Krawczyk, J. S. Wentzell, C. Lu, E. L. Field, S. F. Matar, W. Gawelda, H. M. Müller-Werkmeister, R. J. D. Miller

Nature Communications 11 (1), 1530 (2020)

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Zeitschriftenartikel

Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions

A. Riss, M. Richter, A. Pérez Paz, X.-Y. Wang, R. Raju, Y. He, J. Ducke, E. Corral, M. Wuttke, K. Seufert, M. Garnica, A. Rubio, J. V. Barth, A. Narita, K. Müllen, R. Berger, X. Feng, C.-A. Palma, W. Auwärter

Nature Communications 11 (1), 1490 (2020)

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Zeitschriftenartikel

Pump Frequency Resonances for Light-Induced Incipient Superconductivity in YBa₂Cu₃O_6.5

B. Liu, M. Först, M. Fechner, D. Nicoletti, J. Porras, T. Loew, B. Keimer, A. Cavalleri

Physical Review X 10 (1), 011053 (2020)

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Zeitschriftenartikel

On‐Surface Assembly of Hydrogen‐ and Halogen‐Bonded Supramolecular Graphyne‐Like Networks

Z. Yang, L. Fromm, T. Sander, J. Gebhardt, T. A. Schaub, A. Görling, M. Kivala, S. Maier

Angewandte Chemie International Edition (2020)

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Zeitschriftenartikel

Controllable finite-momenta dynamical quasicondensation in the periodically driven one-dimensional Fermi-Hubbard model

M. W. Cook, S. R. Clark

Physical Review A 101 (3), 033604 (2020)

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Zeitschriftenartikel

High-Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

A. Disa, F. J. Walker, C. H. Ahn

Advanced Materials Interfaces 7 (6), 1901772 (2020)

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Zeitschriftenartikel

The HARE chip for efficient time-resolved serial synchrotron crystallography

P. Mehrabi, H. Müller-Werkmeister, J.-P. Leimkohl, H. Schikora, J. Ninkovic, S. Krivokuca, L. Andriček, S. W. Epp, D. Sherrell, R. L. Owen, A. R. Pearson, F. Tellkamp, E.-C. Schulz, R. J. D. Miller

Journal of Synchrotron Radiation; Wiley-Blackwell on behalf of the IUCr 27 (2), 360–370 (2020)

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Zeitschriftenartikel

Mass Spectrometric Lipid Profiles of Picosecond Infrared Laser‐Generated Tissue Aerosols Discriminate Different Brain Tissues

M. Wurlitzer, E. Hessling, K. Rinas, M. M. Fuh, H. Petersen, F. Ricklefs, K. Lamszus, J. Regelsberger, S. Maier, S. Kruber, N.-O. Hansen, R. J. D. Miller, H. Schlüter

Lasers in Surgery and Medicine 52 (3), 228–234 (2020)

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Zeitschriftenartikel

One-dimensional flat bands in twisted bilayer germanium selenide

D. M. Kennes, L. D. Xian, M. Claassen, A. Rubio

Nature Communications 11 (1), 1124 (2020)

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Zeitschriftenartikel

Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials

M. Schüler, U. de Giovannini, H. Hübener, A. Rubio, M. A. Sentef, P. Werner

Science Advances 6 (9), eaay2730 (2020)

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Zeitschriftenartikel

Covalent C–N Bond Formation through a Surface Catalyzed Thermal Cyclodehydrogenation

I. Piskun, R. Blackwell, J. Jornet-Somoza, F. Zhao, A. Rubio, S. G. Louie, F. R. Fischer

Journal of the American Chemical Society 142 (8), 3696–3700 (2020)

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Zeitschriftenartikel

Serial protein crystallography in an electron microscope

R. Bücker, P. Hogan-Lamarre, P. Mehrabi, E.-C. Schulz, L. Bultema, Y. Gevorkov, W. Brehm, O. Yefanov, D. Oberthür, G. Kassier, R. J. D. Miller

Nature Communications 11 (1), 996 (2020)

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Zeitschriftenartikel

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals

F. H. da Jornada, L. D. Xian, A. Rubio, S. G. Louie

Nature Communications 11 (1), 1013 (2020)

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Zeitschriftenartikel

Mapping Atomic Motions with Electrons: Toward the Quantum Limit to Imaging Chemistry

Z. Li, S. Gyawali, A. A. Ischenko, S. A. Hayes, R. J. D. Miller

ACS Photonics 7 (2), 296–320 (2020)

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Zeitschriftenartikel

Attosecond timing of the dynamical Franz–Keldysh effect

M. Lucchini, S. Sato, F. Schlaepfer, K. Yabana, L. Gallmann, A. Rubio, U. Keller

Journal of Physics: Photonics 2 (2), 025001 (2020)

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Zeitschriftenartikel

Loschmidt-amplitude wave function spectroscopy and the physics of dynamically driven phase transitions

D. M. Kennes, C. Karrasch, A. J. Millis

Physical Review B 101 (8), 081106 (2020)

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Zeitschriftenartikel

Observation of a Charge-Neutral Muon-Polaron Complex in Antiferromagnetic Cr₂O₃

M. H. Dehn, J. K. Shenton, S. Holenstein, Q. N. Meier, D. J. Arseneau, D. L. Cortie, B. Hitti, A. C. Y. Fang, W. A. MacFarlane, R. M. L. McFadden, G. D. Morris, Z. Salman, H. Luetkens, N. A. Spaldin, M. Fechner, R. F. Kiefl

Physical Review X 10 (1), 011036 (2020)

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N. Tancogne-Dejean, F. G. Eich, A. Rubio

Zeitschriftenartikel

Time-Dependent Magnons from First Principles

Journal of Chemical Theory and Computation 16 (2), 1007–1017 (2020)

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Zeitschriftenartikel

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum

The Journal of Chemical Physics 152 (4), 044105 (2020)

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post-print

Zeitschriftenartikel

High-harmonic generation from spin-polarised defects in solids

M. S. Mrudul, N. Tancogne-Dejean, A. Rubio, G. Dixit

npj Computational Materials 6 (1), 10 (2020)

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Zeitschriftenartikel

Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

F. Covito, A. Rubio, F. G. Eich

Journal of Chemical Theory and Computation 16 (1), 295–301 (2020)

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Zeitschriftenartikel

Mixed 4f population of Tm adatoms on insulating Cu₂N islands

D. Coffey, C. de la Fuente, M. Ciria, D. Serrate, S. Loth, J. I. Arnaudas

Physical Chemistry Chemical Physics 22 (1), 196–202 (2020)

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U. de Giovannini, H. Hübener

Zeitschriftenartikel

Floquet analysis of excitations in materials

JPhys Materials 3 (1), 012001 (2020)

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Zeitschriftenartikel

Entanglement and spectra in topological many-body localized phases

K. S. C. Decker, D. M. Kennes, J. Eisert, C. Karrasch

Physical Review B 101 (1), 014208 (2020)

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Zeitschriftenartikel

Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface

H.-G. Duan, A. Jha, V. Tiwari, R. J. D. Miller, M. Thorwart

Chemical Physics 528, 110525 (2020)

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Zeitschriftenartikel

Light-induced anomalous Hall effect in graphene

J. W. McIver, B. Schulte, F.-U. Stein, T. Matsuyama, G. Jotzu, G. Meier, A. Cavalleri

Nature Physics 16 (1), 38–41 (2020)

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post-print

Zeitschriftenartikel

Exact exchange-correlation potential of effectively interacting Kohn-Sham systems

S. Sato, A. Rubio

Physical Review A 101 (1), 012510 (2020)

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2019

Zeitschriftenartikel

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

N. Hoffmann, C. Schäfer, N. Säkkinen, A. Rubio, H. Appel, A. Kelly

The Journal of Chemical Physics 151 (24), 244113 (2019)

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post-print

Zeitschriftenartikel

Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference

C. L. Pieterse, M. B. de Kock, W. Robertson, H. C. Eggers, R. J. D. Miller

The Journal of Chemical Physics 151 (24), 244307 (2019)

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pre-print

Zeitschriftenartikel

Low-signal limit of X-ray single particle diffractive imaging

K. Ayyer, A. J. Morgan, A. Aquila, H. DeMirci, B. G. Hogue, R. A. Kirian, L. X. Paulraj, C. H. Yoon, H. N. Chapman, A. Barty

Optics Express 27 (26), 37816–37833 (2019)

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Zeitschriftenartikel

Radial somatic F‐actin organization affects growth cone dynamics during early neuronal development

D. P. Meka, R. Scharrenberg, B. Zhao, O. Kobler, T. König, I. Schaefer, B. Schwanke, S. Klykov, M. Richter, D. Eggert, S. Windhorst, C. G. Dotti, M. R. Kreutz, M. Mikhaylova, F. C. de Anda

EMBO Reports 20 (12), e47743 (2019)

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Zeitschriftenartikel

Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics

D. Pandey, E. Colomés, G. Albareda Piquer, X. Oriols

Entropy 21 (12), 1148 (2019)

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