MPSD Publications

2024

Journal Article

Reliable quantification of uncertainties: the biggest challenge for data-centric materials modelling?

L. M. Ghiringhelli, M. Rossi

Modelling and Simulation in Materials Science and Engineering 32 (6), 13–15 (2024)

MPG.PuRe

Journal Article

Towards efficient and accurate input for data-driven materials science from large-scale all-electron density functional theory (DFT) simulations

S. Kokott, A. Marek, F. Merz, P. Karpov, C. Carbogno, M. Rossi, M. Rampp, V. Blum, M. Scheffler

Modelling and Simulation in Materials Science and Engineering 32 (6), 28–31 (2024)

MPG.PuRe

Journal Article

Symmetry-driven anisotropic coupling effect in antiferromagnetic topological insulator: Mechanism for a quantum anomalous Hall state with a high Chern number

Y. Fan, H. Wang, P. Tang, S. Murakami, X. Wan, H. Zhang, D. Xing

Physical Review B 110 (3), 035139 (2024)

MPG.PuRe

Journal Article

Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS₂

J. R. Simon, D. Maksimov, C. Lotze, P. Wiechers, J. P. G. Felipe, B. Kobin, J. Schwarz, S. Hecht, K. J. Franke, M. Rossi

Physical Review B 110 (4), 045407 (2024)

MPG.PuRe

Journal Article

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms

S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum

The Journal of Chemical Physics 161 (2), 024112 (2024)

MPG.PuRe

Journal Article

Competition between d-wave superconductivity and magnetism in uniaxially strained Sr₂RuO₄

J. B. Profe, S. Beck, D. M. Kennes, A. Georges, O. Gingras

Npj Quantum Materials 9 (1), 53 (2024)

MPG.PuRe

O. Neufeld, N. Tancogne-Dejean, A. Rubio

Journal Article

Benchmarking Functionals for Strong-Field Light-Matter Interactions in Adiabatic Time-Dependent Density Functional Theory

The Journal of Physical Chemistry Letters 15 (28), 7254–7264 (2024)

MPG.PuRe

Journal Article

Hot electron effect in high-order harmonic generation from graphene driven by elliptically polarized light

K. Nakagawa, W. Mao, S. Sato, H. Ago, A. Rubio, Y. Kanemitsu, H. Hirori

APL Photonics 9 (7), 076107 (2024)

MPG.PuRe

Journal Article

Elastic moduli from crystalline micro-mechanical oscillators carved by focused ion beam

A. Estry, C. Putzke, C. Guo, M. Bachmann, A. Duvakina, F. Posva, J. Diaz, D. J. Gawryluk, M. Medarde, P. J. W. Moll

Review of Scientific Instruments 95 (7), 073905 (2024)

MPG.PuRe

Journal Article

Hidden Charge Order and Multiple Electronic Instabilities in EuTe4

K. Xiao, W.-H. Dong, X. Wang, J. Yu, D. Fu, Z. Hu, Y. Guo, Q. Zhang, X. Hou, Y. Guo, L. Yang, Y. Xu, P. Tang, W. Duan, Q. Xue, W. Li

Nano Letters 24 (25), 7681–7687 (2024)

MPG.PuRe

Journal Article

A size-consistent multi-state mapping approach to surface hopping

J. E. Lawrence, J. Mannouch, J. O. Richardson

The Journal of Chemical Physics 160 (24), 244112 (2024)

MPG.PuRe

Journal Article

Nonlinear Current Injection in Hexagonal Boron Nitride using Linearly Polarized Light in a Deeply Off-Resonant Regime

W. Mao, A. Rubio, S. Sato

Advanced Optical Materials, 2400651 (2024)

MPG.PuRe

Journal Article

Power Density Titration of Reversible Photoisomerization of a Fluorescent Protein Chromophore in the Presence of Thermally Driven Barrier Crossing Shown by Quantitative Millisecond Serial Synchrotron X-ray Crystallography

J. M. Baxter, C. D. M. Hutchison, A. Fadini, K. Maghlaoui, V. Cordon-Preciado, R. M. L. Morgan, M. Agthe, S. Horrell, F. Tellkamp, P. Mehrabi, Y. Pfeifer, H. M. Müller-Werkmeister, D. von Stetten, A. R. Pearson, J. J. van Thor

Journal of the American Chemical Society 146 (24), 16394–16403 (2024)

MPG.PuRe

Journal Article

Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles

Z. Shen, P. L. Xavier, R. Bean, J. Bielecki, M. Bergemann, B. J. Daurer, T. Ekeberg, A. D. Estillore, H. Fangohr, K. Giewekemeyer, M. Karnevskiy, R. A. Kirian, H. Kirkwood, Y. Kim, J. C. P. Koliyadu, H. Lange, R. Letrun, Lübke J., A. Mall, T. Michelat, A. J. Morgan, N. Roth, A. K. Samanta, T. Sato, M. Sikorski, F. Schulz, P. Vagovic, T. Wollweber, L. Worbs, F. Maia, D. A. Horke, Küpper J, A. P. Mancuso, H. Chapman, K. Ayyer, N. D. Loh

ACS Nano 18 (24), 15576–15589 (2024)

MPG.PuRe

Journal Article

Regioselective On-Surface Synthesis of [3]Triangulene Graphene Nanoribbons

M. C. Daugherty, P. H. Jacobse, J. Jiang, J. Jornet-Somoza, R. Dorit, Z. Wang, J. Lu, R. McCurdy, W. Tang, A. Rubio, S. G. Louie, M. F. Crommie, F. R. Fischer

Journal of the American Chemical Society 146 (23), 15879–15886 (2024)

MPG.PuRe

Journal Article

Quantum materials engineering by structured cavity vacuum fluctuations

H. Hübener, E. Viñas Boström, M. Claassen, S. Latini, A. Rubio

Materials for Quantum Technology 4 (2), 023002 (2024)

MPG.PuRe

Journal Article

An antiferromagnetic spin phase change memory

H. Yan, H. Mao, P. Qin, J. Wang, H. Liang, X. Zhou, X. Wang, H. Chen, Z. Meng, L. Liu, G. Zhao, Z. Duan, Z. Zhu, B. Fang, Z. Zeng, A. A. Bettiol, Q. Zhang, P. Tang, C. Jiang, Z. Liu

Nature Communications 15 (1), 4978 (2024)

MPG.PuRe

Journal Article

Modeling the electroluminescence of atomic wires from quantum dynamics simulations

C. Bustamante, T. Todorov, E. D. Gadea, F. Tarasi, L. Stella, A. Horsfield, D. A. Scherlis

The Journal of Chemical Physics 160 (21), 214102 (2024)

MPG.PuRe

Journal Article

Testing the Renormalization of the von Klitzing Constant by Cavity Vacuum Fields

J. Enkner, L. Graziotto, F. Appugliese, V. Rokaj, J. Wang, M. Ruggenthaler, C. Reichl, W. Wegscheider, A. Rubio, J. Faist

Physical Review X 14 (2), 021038 (2024)

MPG.PuRe

Journal Article

Tracking electron motion within and outside of Floquet bands from attosecond pulse trains in time-resolved ARPES

O. Neufeld, H. Hübener, U. de Giovannini, A. Rubio

Journal of Physics: Condensed Matter 36 (22), 225401 (2024)

MPG.PuRe

Journal Article

Chirality-Dependent Dynamic Evolution for Trions in Monolayer WS₂

B. Xiang, R. Wang, Y. Chen, Y. Wang, T. Qin, M. Zhang, K. Watanabe, T. Taniguchi, W. Duan, P. Tang, H. Liu, Q. Xiong

Nano Letters 24 (22), 6592–6600 (2024)

MPG.PuRe

Journal Article

Direct observation of photoinduced sequential spin transition in a halogen-bonded hybrid system by complementary ultrafast optical and electron probes

Y. Jiang, S. Hayes, S. Bittmann, A. Sarracini, L. C. Liu, H. M. Müller-Werkmeister, A. Miyawaki, M. Hada, S. Nakano, R. Takahashi, S. Banu, S. Koshihara, K. Takahashi, T. Ishikawa, R. J. D. Miller

Nature Communications 15 (1), 4604 (2024)

MPG.PuRe

Journal Article

Terahertz parametric amplification as a reporter of exciton condensate dynamics

S. R. U. Haque, M. H. Michael, J. Zhu, Y. Zhang, L. Windgätter, S. Latini, J. P. Wakefield, G.-F. Zhang, J. Zhang, A. Rubio, J. G. Checkelsky, E. Demler, R. D. Averitt

Nature Materials 23 (6), 796–802 (2024)

MPG.PuRe

Journal Article

High-harmonic spectroscopy of strongly bound excitons in solids

S. V. B. Jensen, L. B. Madsen, A. Rubio, N. Tancogne-Dejean

Physical Review A 109 (6), 063104 (2024)

MPG.PuRe

Journal Article

Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface

M. Jacobs, K. Fidanyan, M. Rossi, C. Cocchi

Electronic Structure 6 (2), 025006 (2024)

MPG.PuRe

Journal Article

Semi-classical origin of the extreme magnetoresistance in PtSn₄

J. Diaz, K. Wang, J. Straquadine, C. Putzke, Q. Yang, B. Yan, S. L. Bud’ko, P. C. Canfield, P. J. W. Moll

Nature Communications 15 (1), 4585 (2024)

MPG.PuRe

Journal Article

Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn₄

T. Lin, Y. Ju, H. Zhong, X. Zeng, X. Dong, C. Bao, H. Zhang, T.-L. Xia, P. Tang, S. Zhou

Nano Letters 24 (21), 6278–6285 (2024)

MPG.PuRe

Journal Article

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping

J. Mannouch, A. Kelly

The Journal of Physical Chemistry Letters 15 (22), 5814–5823 (2024)

MPG.PuRe

Journal Article

A systematic comparison of Kapton-based HARE chips for fixed-target serial crystallography

R. Bosman, A. Prester, S. Sung, L. von Soosten, S. Dibenedetto, K. Bartels, D. von Stetten, P. Mehrabi, M. Blatter, G. Lu, B. Suer, M. Wilmanns, M. Osbild, E.-C. Schulz

Cell Reports Physical Science 5 (6), 101987 (2024)

MPG.PuRe

Journal Article

Magnon-mediated topological superconductivity in a quantum wire

F. V. Boström, E. Viñas Boström

Physical Review Research 6 (2), L022042 (2024)

MPG.PuRe

Journal Article

Golden Plasmophores with Tunable Photoluminescence and Outstanding Thermal and Photothermal Stability

M. Gharib, A. J. Yates, S. Sanders, J. Gebauer, S. Graf, A. R. Ziefuß, N. Nonappa, G. Kassier, C. Rehbock, S. Barcikowski, H. Weller, A. Alabastri, P. Nordlander, W. J. Parak, I. Chakraborty

Advanced Optical Materials 12 (14), 2302833 (2024)

MPG.PuRe

Journal Article

Ultrafast Raman thermometry in driven YBa₂Cu₃O_6.48

T.-H. Chou, M. Först, M. Fechner, M. Henstridge, S. Roy, M. Buzzi, D. Nicoletti, Y. Liu, S. Nakata, B. Keimer, A. Cavalleri

Physical Review B 109 (19), 195141 (2024)

MPG.PuRe

Journal Article

Limitations of mean-field approximations in describing shift-current and injection-current in materials

S. Sato, A. Rubio

Physical Review B 109 (19), 195205 (2024)

MPG.PuRe

Journal Article

Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method

G. D. Mirón, C. R. Lien-Medrano, D. Banerjee, U. N. Morzan, M. A. Sentef, R. Gebauer, A. Hassanali

Journal of Chemical Theory and Computation 20 (9), 3864–3878 (2024)

MPG.PuRe

Journal Article

Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling

D. Sidler, T. Schnappinger, A. Obzhirov, M. Ruggenthaler, M. Kowalewski, A. Rubio

The Journal of Physical Chemistry Letters 15 (19), 5208–5214 (2024)

MPG.PuRe

Journal Article

A MASH simulation of the photoexcited dynamics of cyclobutanone

J. E. Lawrence, I. M. Ansari, J. Mannouch, M. A. Manae, K. Asnaashari, A. Kelly, J. O. Richardson

The Journal of Chemical Physics 160 (17), 174306 (2024)

MPG.PuRe

Journal Article

SARS-CoV-2 M^pro responds to oxidation by forming disulfide and NOS/SONOS bonds

P. Y. A. Reinke, R. Schubert, D. Oberthür, M. Galchenkova, A. R. Mashhour, S. Günther, A. Chretien, A. Round, B. C. Seychell, B. Norton-Baker, C. Kim, C. Schmidt, F. H. M. Koua, A. Tolstikova, W. Ewert, G. E. P. Murillo, G. Mills, H. Kirkwood, H. Brognaro, H. Han, J. Koliyadu, J. Schulz, J. Bielecki, J. Lieske, J. Maracke, J. Knoska, K. Lorenzen, L. Brings, M. Sikorski, M. Kloos, M. Vakili, P. Vagovic, P. Middendorf, R. de Wijn, R. Bean, R. Letrun, S. Han, S. Falke, T. Geng, T. Sato, V. Srinivasan, Y. Kim, O. M. Yefanov, L. Gelisio, T. Beck, A. S. Doré, A. P. Mancuso, C. Betzel, S. Bajt, L. Redecke, H. N. Chapman, A. Meents, D. Turk, W. Hinrichs, T. J. Lane

Nature Communications 15 (1), 3827 (2024)

MPG.PuRe

Journal Article

Electron-photon exchange-correlation approximation for quantum-electrodynamical density-functional theory

I.-T. Lu, M. Ruggenthaler, N. Tancogne-Dejean, S. Latini, M. Penz, A. Rubio

Physical Review A 109 (5), 052823 (2024)

MPG.PuRe

Journal Article

Introducing: Ulrich J. Lorenz, Radoslav I. Enchev, Clare F. Megarity, Helen Ginn, Patrick Rabe, Alice R. Walker, and Kartik Ayyer

U. J. Lorenz, R. I. Enchev, C. F. Megarity, H. Ginn, P. Rabe, A. R. Walker, K. Ayyer

Structure 32 (5), 511–516 (2024)

MPG.PuRe

Journal Article

Dynamical quasicondensation in the weakly interacting Fermi-Hubbard model

I. Březinová, M. Stimpfle, S. Donsa, A. Rubio

Physical Review B 109 (17), 174308 (2024)

MPG.PuRe

Journal Article

Photonic time-crystalline behaviour mediated by phonon squeezing in Ta₂NiSe₅

M. Michael, S. R. U. Haque, L. Windgätter, S. Latini, Y. Zhang, A. Rubio, R. D. Averitt, E. Demler

Nature Communications 15 (1), 3638 (2024)

MPG.PuRe

Journal Article

Chemical passivation of 2D transition metal dichalcogenides: strategies, mechanisms, and prospects for optoelectronic applications

Z. Li, H. Bretscher, A. Rao

Nanoscale 16 (20), 9728–9741 (2024)

MPG.PuRe

Journal Article

Linear resistivity at van Hove singularities in twisted bilayer WSe₂

L. N. Wei, Q. Xu, Y. He, Q. Li, Y. Huang, W. Zhu, K. Watanabe, T. Taniguchi, M. Claassen, D. A. Rhodes, D. M. Kennes, L. D. Xian, A. Rubio, L. Wang

PNAS 121 (16), e2321665121 (2024)

MPG.PuRe

Journal Article

Negative electronic compressibility in charge islands in twisted bilayer graphene

R. J. Dolleman, A. Rothstein, A. Fischer, L. Klebl, L. Waldecker, K. Watanabe, T. Taniguchi, D. M. Kennes, F. Libisch, B. Beschoten, C. Stampfer

Physical Review B 109 (15), 155430 (2024)

MPG.PuRe

Journal Article

Band gap formation in commensurate twisted bilayer graphene/hBN moiré lattices

A. Rothstein, C. Schattauer, R. J. Dolleman, S. Trellenkamp, F. Lentz, K. Watanabe, T. Taniguchi, D. M. Kennes, B. Beschoten, C. Stampfer, F. Libisch

Physical Review B 109 (15), 155139 (2024)

MPG.PuRe

Journal Article

Two-photon absorption cross sections of pulsed entangled beams

F. Schlawin

The Journal of Chemical Physics 160 (14), 144117 (2024)

MPG.PuRe

Journal Article

Nonlinear optical diode effect in a magnetic Weyl semimetal

C. Tzschaschel, J.-X. Qiu, X.-J. Gao, H.-C. Li, C. Guo, H.-Y. Yang, C.-P. Zhang, Y.-M. Xie, Y.-F. Liu, A. Gao, D. Bérubé, T. Dinh, S.-C. Ho, Y. Fang, F. Huang, J. Nordlander, Q. Ma, F. Tafti, P. J. W. Moll, K. T. Law, S.-Y. Xu

Nature Communications 15 (1), 3017 (2024)

MPG.PuRe

Journal Article

Nanoscale x-ray imaging with high spectral sensitivity using fluorescence intensity correlations

T. Wollweber, K. Ayyer

Structural Dynamics 11 (2), 024307 (2024)

MPG.PuRe

Journal Article

Correlated order at the tipping point in the kagome metal CsV₃Sb₅

C. Guo, G. Wagner, C. Putzke, D. Chen, K. Wang, L. Zhang, M. Gutierrez-Amigo, I. Errea, M. G. Vergniory, C. Felser, M. H. Fischer, T. Neupert, P. J. W. Moll

Nature Physics 20 (4), 579–584 (2024)

MPG.PuRe