MPSD Publications

Journal Article

Strong boundary and trap potential effects on emergent physics in ultra-cold fermionic gases

J. B. Hauck, C. Honerkamp, D. M. Kennes

New Journal of Physics 23 (6), 063015 (2021)

MPG.PuRe

Journal Article

Direct measurement of key exciton properties: Energy, dynamics, and spatial distribution of the wave function

S. Dong, M. Puppin, T. Pincelli, S. Beaulieu, D. Christiansen, H. Hübener, C. W. Nicholson, R. P. Xian, M. Dendzik, Y. Deng, Y. W. Windsor, M. Selig, E. Malic, A. Rubio, A. Knorr, M. Wolf, L. Rettig, R. Ernstorfer

Natural Sciences, e10010 (2021)

MPG.PuRe

Journal Article

Phonoritons as Hybridized Exciton-Photon-Phonon Excitations in a Monolayer h-BN Optical Cavity

S. Latini, U. de Giovannini, E. J. Sie, N. Gedik, H. Hübener, A. Rubio

Physical Review Letters 126 (22), 227401 (2021)

MPG.PuRe

Journal Article

Laser-induced transient magnons in Sr₃Ir₂O₇ throughout the Brillouin zone

D. G. Mazzone, D. Meyers, Y. Cao, J. G. Vale, C. D. Dashwood, Y. Shi, A. J. A. James, N. J. Robinson, J. Lin, V. Thampy, Y. Tanaka, A. S. Johnson, H. Miao, R. Wang, T. A. Assefa, J. Kim, D. Casa, R. Mankowsky, D. Zhu, R. Alonso-Mori, S. Song, H. Yavas, T. Katayama, M. Yabashi, Y. Kubota, S. Owada, J. Liu, J. Yang, R. M. Konik, I. K. Robinson, J. P. Hill, D. F. McMorrow, M. Först, S. Wall, X. Liu, M. P. M. Dean

Proceedings of the National Academy of Sciences of the United States of America 118 (22), e2103696118 (2021)

MPG.PuRe

post-print

Journal Article

Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS₂ Heterostructure

Y. Liu, J. Zhang, S. Meng, C. Yam, T. Frauenheim

Nano Letters 21 (10), 4403–4409 (2021)

MPG.PuRe

Journal Article

Real-time observation of a correlation-driven sub 3 fs charge migration in ionised adenine

E. P. Mansson, S. Latini, F. Covito, V. Wanie, M. Galli, E. Perfetto, G. Stefanucci, H. Hübener, U. de Giovannini, M. C. Castrovilli, A. Trabattoni, F. Frassetto, L. Poletto, J. B. Greenwood, F. Legare, M. Nisoli, A. Rubio, F. Calegari

Communications Chemistry 4, 73 (2021)

MPG.PuRe

Journal Article

Serial Electron Diffraction Data Processing With diffractem and CrystFEL

R. Bücker, P. Hogan-Lamarre, R. J. D. Miller

Frontiers in Molecular Biosciences 8, 624264 (2021)

MPG.PuRe

Journal Article

A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip

B. Norton-Baker, P. Mehrabi, J. Boger, R. Schönherr, D. von Stetten, H. Schikora, A. O. Kwok, R. W. Martin, R. J. D. Miller, L. Redecke, E.-C. Schulz

Acta Crystallographica Section D: Structural Biology 77 (6), D77 (2021)

MPG.PuRe

Journal Article

Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide

V. E. Nefedova, S. Fröhlich, F. Navarrete, N. Tancogne-Dejean, D. Franz, A. Hamdou, S. Kaassamani, D. Gauthier, R. Nicolas, G. Jargot, M. Hanna, P. Georges, M. F. Ciappina, U. Thumm, W. Boutu, H. Merdji

Applied Physics Letters 118 (20), 201103 (2021)

MPG.PuRe

Journal Article

Two-dimensional intrinsic ferromagnetic monolayer transition metal oxyhydroxide

H. Chen, P. Tang, J. Li

Physical Review B 103 (19), 195402 (2021)

MPG.PuRe

Journal Article

Quantitative analysis of interaction effects in generalized Aubry-André-Harper models

Y.-T. Lin, C. S. Weber, D. M. Kennes, M. Pletyukhov, H. Schoeller, V. Meden

Physical Review B 103 (19), 195119 (2021)

MPG.PuRe

Journal Article

Identification of the Mott Insulating Charge Density Wave State in 1T−TaS₂

D. Shin, N. Tancogne-Dejean, J. Zhang, M. S. Okyay, A. Rubio, N. Park

Physical Review Letters 126 (19), 196406 (2021)

MPG.PuRe

Journal Article

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

S. Günther, P. Y. A. Reinke, Y. Fernández-García, J. Lieske, T. J. Lane, H. M. Ginn, F. H. M. Koua, C. Ehrt, W. Ewert, D. Oberthuer, O. Yefanov, S. Meier, K. Lorenzen, B. Krichel, J.-D. Kopicki, L. Gelisio, W. Brehm, I. Dunkel, B. Seychell, H. Gieseler, B. Norton-Baker, B. Escudero-Pérez, M. Domaracky, S. Saouane, A. Tolstikova, T. A. White, A. Hänle, M. Groessler, H. Fleckenstein, F. Trost, M. Galchenkova, Y. Gevorkov, C. Li, S. Awel, A. Peck, M. Barthelmess, F. Schlünzen, L. X. Paulraj, N. Werner, H. Andaleeb, N. Ullah, S. Falke, V. Srinivasan, B. A. Franca, M. Schwinzer, H. Brognaro, C. Rogers, D. Melo, J. J. Zaitsev-Doyle, J. Knoska, G. E. P. Murillo, A. R. Mashhour, F. Guicking, V. Hennicke, P. Fischer, J. Hakanpää, J. Meyer, P. Gribbon, B. Ellinger, M. Kuzikov, M. Wolf, A. R. Beccari, G. Bourenkov, D. von Stetten, G. Pompidor, I. Bento, S. Panneerselvam, I. Karpics, T. R. Schneider, M. M. G. Alai, S. Niebling, C. Günther, C. Schmidt, R. Schubert, H. Han, J. Boger, D. C. F. Monteiro, L. Zhang, X. Sun, J. Pletzer-Zelgert, J. Wollenhaupt, C. G. Feiler, M. S. Weiss, E.-C. Schulz, P. Mehrabi, K. Karničar, A. Usenik, J. Loboda, H. Tidow, A. Chari, R. Hilgenfeld, C. Uetrecht, R. Cox, A. Zaliani, T. Beck, M. Rarey, S. Günther, D. Turk, W. Hinrichs, H. N. Chapman, A. .R. Pearson, C. Betzel, A. Meents

Science 372 (6542), 642–646 (2021)

MPG.PuRe

Journal Article

Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

M. Rossi

The Journal of Chemical Physics 154 (17), 170902 (2021)

MPG.PuRe

Journal Article

The 2021 Ultrafast Spectroscopic Probes of Condensed Matter Roadmap

J. Lloyd-Hughes, P. Oppeneer, T. Pereira dos Santos, A. Schleife, S. Meng, M. A. Sentef, M. Ruggenthaler, A. Rubio, I. Radu, M. Murnane, X. Shi, H. Kapteyn, B. Stadtmüller, K. M. Dani, F. da Jornada, E. Prinz, M. Aeschlimann, R. Milot, M. Burdanova, J. Boland, T. L. Cocker, F. A. Hegmann

Journal of Physics: Condensed Matter (2021)

MPG.PuRe

post-print

Journal Article

Evidence for metastable photo-induced superconductivity in K₃C₆₀

M. Budden, T. Gebert, M. Buzzi, G. Jotzu, E. Wang, T. Matsuyama, G. Meier, Y. Laplace, D. Pontiroli, M. Riccò, F. Schlawin, D. Jaksch, A. Cavalleri

Nature Physics 17 (5), 611–618 (2021)

MPG.PuRe

Journal Article

Evidence for metastable photo-induced superconductivity in K₃C₆₀

M. Budden, T. Gebert, M. Buzzi, G. Jotzu, E. Wang, T. Matsuyama, G. Meier, Y. Laplace, D. Pontiroli, M. Riccò, F. Schlawin, D. Jaksch, A. Cavalleri

Nature Physics 17 (5), 611–618 (2021)

MPG.PuRe

Journal Article

Identifying weak values with intrinsic dynamical properties in modal theories

D. Pandey, R. Sampaio, T. Ala-Nissila, G. Albareda Piquer, X. Oriols

Physical Review A 103 (5), 052219 (2021)

MPG.PuRe

Journal Article

Ultrafast Charge Separation in Bilayer WS2/Graphene Heterostructure Revealed by Time- and Angle-Resolved Photoemission Spectroscopy

R. Krause, M. Chavez Cervantes, S. Aeschlimann, S. Forti, F. Fabbri, A. Rossi, C. Coletti, C. Cacho, Y. Zhang, P. E. Majchrzak, R. T. Chapman, E. Springate, I. Gierz

Frontiers in Physics 9, 668149 (2021)

MPG.PuRe

Journal Article

Ultrafast dynamical Lifshitz transition

S. Beaulieu, S. Dong, N. Tancogne-Dejean, M. Dendzik, T. Pincelli, J. Maklar, R. P. Xian, M. A. Sentef, M. Wolf, A. Rubio, L. Rettig, R. Ernstorfer

Science Advances 7 (17), eabd9275 (2021)

MPG.PuRe

Journal Article

Spin-Wave Doppler Shift by Magnon Drag in Magnetic Insulators

T. Yu, C. Wang, M. A. Sentef, G. E. W. Bauer

Physical Review Letters 126 (13), 137202 (2021)

MPG.PuRe

Journal Article

Clocking Auger electrons

D. Haynes, M. Wurzer, A. Schletter, A. Al-Haddad, C. Blaga, C. Bostedt, J. Bozek, M. Bucher, A. Camper, S. Carron, R. Coffee, J. T. Costello, L. F. DiMauro, Y. Ding, K. Ferguson, I. Grguraš, W. Helml, M. C. Hoffmann, M. Ilchen, S. Jalas, N. M. Kabachnik, A. K. Kazansky, R. Kienberger, A. R. Maier, T. Maxwell, T. Mazza, M. Meyer, H. Park, J. S. Robinson, C. Roedig, H. Schlarb, R. Singla, F. Tellkamp, K. Zhang, G. Doumy, C. Behrens, A. L. Cavalieri

Nature Physics 17 (4), 512–518 (2021)

MPG.PuRe

Journal Article

Engineering quantum materials with chiral optical cavities

H. Hübener, U. de Giovannini, C. Schäfer, J. Andberger, M. Ruggenthaler, J. Faist, A. Rubio

Nature Materials 20 (4), 438–442 (2021)

MPG.PuRe

Journal Article

Simulating Vibronic Spectra without Born–Oppenheimer Surfaces

K. Lively, G. Albareda Piquer, S. Sato, A. Kelly, A. Rubio

The Journal of Physical Chemistry Letters 12 (12), 3074–3081 (2021)

MPG.PuRe

Journal Article

Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics

M. A. C. Saller, A. Kelly, E. Geva

The Journal of Physical Chemistry Letters 12 (12), 3163–3170 (2021)

MPG.PuRe

Journal Article

Scattering in Terms of Bohmian Conditional Wave Functions for Scenarios with Non-Commuting Energy and Momentum Operators

M. Villani, G. Albareda Piquer, C. Destefani, X. Cartoixà, X. Oriols

Entropy 23 (4), 408 (2021)

MPG.PuRe

Journal Article

Mid infrared polarization engineering via sub-wavelength biaxial hyperbolic van der Waals crystals

S. Dixit, N. R. Sahoo, A. Mall, A. Kumar

Scientific Reports 11, 6612 (2021)

MPG.PuRe

Journal Article

Optical manipulation of domains in chiral topological superconductors

T. Yu, M. Claassen, D. M. Kennes, M. A. Sentef

Physical Review Research 3 (1), 013253 (2021)

MPG.PuRe

Journal Article

Variable Repetition Rate THz Source for Ultrafast Scanning Tunneling Microscopy

M. Abdo, S. Sheng, S. Rolf-Pissarczyk, L. Arnhold, J. A. J. Burgess, M. Isobe, L. Malavolti, S. Loth

ACS Photonics 8 (3), 702–708 (2021)

MPG.PuRe

Journal Article

Higgs-Mediated Optical Amplification in a Nonequilibrium Superconductor

M. Buzzi, G. Jotzu, A. Cavalleri, J. I. Cirac, E. A. Demler, B. I. Halperin, M. D. Lukin, T. Shi, Y. Wang, D. Podolsky

Physical Review X 11 (1), 011055 (2021)

MPG.PuRe

Journal Article

Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison

P. Mehrabi, R. Bücker, G. Bourenkov, H. Ginn, D. von Stetten, H. M. Mueller-Werkmeister, A. Kuo, T. Morizumi, B. Eger, W.-L. Ou, S. Oghbaey, A. Sarracini, J. Besaw, O. Paré-Labrosse, S. Meier, H. Schikora, F. Tellkamp, A. Marx, D. A. Sherrell, D. Axford, R. L. Owen, O. P. Ernst, E. F. Pai, E.-C. Schulz, R. J. D. Miller

Science Advances 7 (12), eabf1380 (2021)

MPG.PuRe

Journal Article

Detection of photon statistics and multimode field correlations by Raman processes

F. Schlawin, K. E. Dorfman, S. Mukamel

The Journal of Chemical Physics 154 (10), 104116 (2021)

MPG.PuRe

Journal Article

Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory

J. R. Williams, N. Tancogne-Dejean, C. A. Ullrich

Journal of Chemical Theory and Computation 17 (3), 1795–1805 (2021)

MPG.PuRe

Journal Article

Intermolecular interactions in optical cavities: An ab initio QED study

T. S. Haugland, C. Schäfer, E. Ronca, A. Rubio, H. Koch

The Journal of Chemical Physics 154 (9), 094113 (2021)

MPG.PuRe

Journal Article

Enhanced tunable second harmonic generation from twistable interfaces and vertical superlattices in boron nitride homostructures

K. Yao, N. R. Finney, J. Zhang, S. L. Moore, L. D. Xian, N. Tancogne-Dejean, F. Liu, J. Ardelean, X. Xu, D. Halbertal, K. Watanabe, T. Taniguchi, H. Ochoa, A. Asenjo-Garcia, X. Zhu, D. N. Basov, A. Rubio, C. R. Dean, J. Hone, P. J. Schuck

Science Advances 7 (10), eabe8691 (2021)

MPG.PuRe

Journal Article

Using Jupyter for Reproducible Scientific Workflows

M. Beg, J. Taka, T. Kluyver, A. Konovalov, M. Ragan-Kelley, N. Thiery, H. Fangohr

Computing in Science & Engineering 23 (2), 36–46 (2021)

MPG.PuRe

Journal Article

Jupyter in Computational Science

H. Fangohr, T. Kluyver, M. DiPierro

Computing in Science & Engineering 23 (2), 5–6 (2021)

MPG.PuRe

Journal Article

Vibrational coherent control of localized d–d electronic excitation

A. Marciniak, S. Marcantoni, F. Giusti, F. Glerean, G. Sparapassi, T. F. Nova, A. Cartella, S. Latini, F. Valiera, A. Rubio, J. van den Brink, F. Benatti, D. Fausti

Nature Physics 17 (3), 368–373 (2021)

MPG.PuRe

Journal Article

Single and double charge transfer in the Ne²⁺ + He collision within time-dependent density-functional theory

W. Yu, C.-Z. Gao, S. Sato, A. Castro, A. Rubio, B. Wei

Physical Review A 103 (3), 032816 (2021)

MPG.PuRe

Journal Article

Hydrated Alkali Atoms on Copper(111): A Density Functional Theory Study

A. Pérez Paz, A. Rubio

The Journal of Physical Chemistry C 125 (7), 3868–3879 (2021)

MPG.PuRe

Journal Article

Self-Consistent Potential Correction for Charged Periodic Systems

M. C. da Silva, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, A. Rubio, D. Rocca, P. Deák

Physical Review Letters 126 (7), 076401 (2021)

MPG.PuRe

Journal Article

Unravelling the intertwined atomic and bulk nature of localised excitons by attosecond spectroscopy

M. Lucchini, S. Sato, G. D. Lucarelli, B. Moio, G. Inzani, R. Borrego-Varillas, F. Frassetto, L. Poletto, H. Hübener, U. de Giovannini, A. Rubio, M. Nisoli

Nature Communications 12, 1021 (2021)

MPG.PuRe

Journal Article

Higher-Order Band Topology in Twisted Moiré Superlattice

B. Liu, L. D. Xian, H. Mu, G. Zhao, Z. Liu, A. Rubio, Z. F. Wang

Physical Review Letters 126 (6), 066401 (2021)

MPG.PuRe

Journal Article

Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL

C. König, V. Krewald, M. Roemelt, M. Rossi

International Journal of Quantum Chemistry 121 (3), e26587 (2021)

MPG.PuRe

Journal Article

The conformational space of a flexible amino acid at metallic surfaces

D. Maksimov, C. Baldauf, M. Rossi

International Journal of Quantum Chemistry 121 (3), e26369 (2021)

MPG.PuRe

Journal Article

Anomalous thickness dependence of Curie temperature in air-stable two-dimensional ferromagnetic 1T-CrTe₂ grown by chemical vapor deposition

L. Meng, Z. Zhou, M. Xu, S. Yang, K. Si, L. Liu, X. Wang, H. Jiang, B. Li, P. Qin, P. Zhang, J. Wang, Z. Liu, P. Tang, Y. Ye, W. Zhou, L. Bao, H.-J. Gao, Y. Gong

Nature Communications 12 (1), 809 (2021)

MPG.PuRe

Journal Article

Programmable hyperbolic polaritons in van der Waals semiconductors

A. J. Sternbach, S. H. Chae, S. Latini, A. A. Rikhter, Y. Shao, B. Li, D. Rhodes, B. Kim, P. J. Schuck, X. Xu, X.-Y. Zhu, R. D. Averitt, J. Hone, M. M. Fogler, A. Rubio, D. N. Basov

Science 371 (6529), 617–620 (2021)

MPG.PuRe