MPSD Publications

Journal Article

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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Journal Article

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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Journal Article

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, 1530 (2020)

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Journal Article

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, 1490 (2020)

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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, 996 (2020)

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Journal Article

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, 1013 (2020)

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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

Journal Article

Time-Dependent Magnons from First Principles

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

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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

Journal Article

Floquet analysis of excitations in materials

JPhys Materials 3 (1), 012001 (2020)

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

Relevance of the Quadratic Diamagnetic and Self-Polarization Terms in Cavity Quantum Electrodynamics

C. Schäfer, M. Ruggenthaler, V. Rokaj, A. Rubio

ACS Photonics xxxx (xxx), xxx-xxx (2020)

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2019

Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

Exciton control in a room temperature bulk semiconductor with coherent strain pulses

E. Baldini, A. Dominguez, T. Palmieri, O. Cannelli, A. Rubio, P. Ruello, M. Chergui

Science Advances 5 (11), eaax2937 (2019)

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Journal Article

Mix and Match: Organic and Inorganic Ions in the Perovskite Lattice

J. Gebhardt, A. M. Rappe

Advanced Materials 31 (47), 1802697 (2019)

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Journal Article

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

F. Buchholz, I. Theophilou, S. E. B. Nielsen, M. Ruggenthaler, A. Rubio

ACS Photonics 6 (11), 2694–2711 (2019)

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Journal Article

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

J. Flick, D. Welakuh, M. Ruggenthaler, H. Appel, A. Rubio

ACS Photonics 6 (11), 2757–2778 (2019)

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Journal Article

Photovoltaic Effect from the Viewpoint of Time-reversal Symmetry

S. Sato

Journal of the Physical Society of Japan 88 (11), 115003 (2019)

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Journal Article

Attosecond screening dynamics mediated by electron localization in transition metals

M. Volkov, S. Sato, F. Schlaepfer, L. Kasmi, N. Hartmann, M. Lucchini, L. Gallmann, A. Rubio, U. Keller

Nature Physics 15 (11), 1145–1149 (2019)

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Journal Article

Field-Induced Slow Magnetic Relaxation In the First Dy(III)-centered 12-Metallacrown-4 Double-Decker

A. A. Athanasopoulou, J. Baldovi, L. M. Carrella, E. Rentschler

Dalton Transactions 48 (41), 15381–15385 (2019)

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Journal Article

Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

L. Inhester, Z. Li, X. Zhu, N. Medvedev, T. J. A. Wolf

The Journal of Physical Chemistry Letters 10 (21), 6536–6544 (2019)

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Journal Article

Efficient computation of the second-Born self-energy using tensor-contraction operations

R. Tuovinen, F. Covito, M. A. Sentef

The Journal of Chemical Physics 151 (17), 174110 (2019)

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Journal Article

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 (11), e47743 (2019)

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