Max Planck Institute for the Structure and Dynamics of Matter

MPSD Publications

MPSD Publications

Journal Article (1391)

2024

Journal Article

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai, P. R. C. Kent, A. H. Larsen, S. Lehtola, X. Li, R. Lindh, S. Maeda, N. Makri, J. Moussa, T. Nakajima, J. A. Nash, M. J. T. Oliveira, P. D. Patel, G. Pizzi, G. Pourtois, B. P. Pritchard, E. Rabani, M. Reiher, L. Reining, X. Ren, M. Rossi, H. B. Schlegel, N. Seriani, L. V. Slipchenko, A. Thom, E. F. Valeev, B. V. Troeye, L. Visscher, V. Vlček, H.-J. Werner, D. B. Williams-Young, T. Windus

Electronic Structure 6 (4), 042501 (2024)

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Journal Article

Insulating moiré homobilayers lack a threefold symmetric second-harmonic generation

L. E. Rosas-Hernandez, J. L. Cabellos, A. Huamán, B. S. Mendoza, S. Barraza-Lopez

Physical Review Materials 8 (11), 116203 (2024)

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Journal Article

Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations

J. Mannouch, A. Kelly

The Journal of Physical Chemistry Letters 15, 11687–11695 (2024)

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Journal Article

Reflection parity and space-time parity photonic conservation laws in parametric nonlinear optics

G. Lerner, M. E. Tzur, O. Neufeld, A. Fleischer, O. Cohen

Physical Review Research 6 (4), L042034 (2024)

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Journal Article

Initial electron thermalization in metals measured by attosecond transient absorption spectroscopy

B. R. de Roulet, L. Drescher, S. Sato, S. R. Leone

Physical Review B 110 (17), 174301 (2024)

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Journal Article

Probing inhomogeneous cuprate superconductivity by terahertz Josephson echo spectroscopy

A. Liu, D. Pavicevic, M. Michael, A. G. Salvador, P. E. Dolgirev, M. Fechner, A. Disa, P. M. Lozano, Q. Li, G. D. Gu, E. Demler, A. Cavalleri

Nature Physics 20 (11), 1751–1756 (2024)

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Journal Article

Solution of the υ-representability problem on a one-dimensional torus

S. M. Sutter, M. Penz, M. Ruggenthaler, R. van Leeuwen, K. J. H. Giesbertz

Journal of Physics A 57 (47), 475202 (2024)

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Journal Article

Kagome Hubbard model from a functional renormalization group perspective

J. B. Profe, L. Klebl, F. Grandi, H. Hohmann, M. Dürrnagel, T. Schwemmer, R. Thomale, D. M. Kennes

Physical Review Research 6 (4), 043078 (2024)

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Journal Article

Magic angle of Sr₂RuO₄: Optimizing correlation-driven superconductivity

J. B. Profe, L. C. Rhodes, M. Dürrnagel, R. Bisset, C. A. Marques, S. Chi, T. Schwemmer, R. Thomale, D. M. Kennes, C. Hooley, P. Wahl

Physical Review Research 6 (4), 043057 (2024)

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Journal Article

Deep Learning-Based Variational Autoencoder for Classification of Quantum and Classical States of Light

M. Bhupati, A. Mall, A. Kumar, P. K. Jha

Advanced Physics Research (2024)

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Journal Article

Correlated topological flat bands in rhombohedral graphite

H. Zhang, Q. Li, M. G. Scheer, R. Wang, C. Tuo, N. Zou, W. Chen, J. Li, X. Cai, C. Bao, M.-R. Li, K. Deng, K. Watanabe, T. Taniguchi, M. Ye, P. Tang, Y. Xu, P. Yu, J. Avila, P. Dudin, J. D. Denlinger, H. Yao, B. Lian, W. Duan, S. Zhou

Proceedings of the National Academy of Sciences of the United States of America 121 (43), e2410714121 (2024)

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Journal Article

Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals

M. Gutierrez-Amigo, Ð. Dangić, C. Guo, C. Felser, P. J. W. Moll, M. G. Vergniory, I. Errea

Communications Materials 5 (1), 234 (2024)

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Journal Article

Geometrical perspective on spin–lattice density-functional theory

M. Penz, R. van Leeuwen

The Journal of Chemical Physics 161 (15), 150901 (2024)

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Journal Article

Substrate Interference and Strain in the Second-Harmonic Generation from MoSe₂ Monolayers

S. Puri, S. Patel, J. L. Cabellos, L. E. Rosas-Hernandez, K. Reynolds, H. O. H. Churchill, S. Barraza-Lopez, B. S. Mendoza, H. Nakamura

Nano Letters 24 (41), 13061–13067 (2024)

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Journal Article

Coordination engineering with crown ethers for perovskite precursor stabilization and defect passivation

Z. Zhang, Y. Yang, Z. Huang, Q. Xu, S. Zhu, M. Li, P. Zhao, H. Cui, S. Li, X. Jin, X. Wu, M. Han, Y. Zhang, N. Zhao, C. Zou, Q. Liang, L. D. Xian, J. Hu, C. Zhu, Y. Chen, Y. Bai, Y. Li, Q. Chen, H. Zhou, B. Zhang, Y. Jiang

Energy & Environmental Science 17 (19), 7182–7192 (2024)

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Journal Article

Technical Design Report for the LUXE experiment

H. Abramowicz, M. A. Soto, M. Altarelli, R. Aßmann, A. Athanassiadis, G. Avoni, T. Behnke, M. Benettoni, Y. Benhammou, J. Bhatt, T. Blackburn, C. Blanch, S. Bonaldo, S. Boogert, O. Borysov, M. Borysova, V. Boudry, D. Breton, R. Brinkmann, M. Bruschi, et al.

European Physical Journal - Special Topics 233 (10), 1709–1974 (2024)

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Journal Article

Numerical simulation projects in micromagnetics with Jupyter

M. Lonsky, M. Lang, S. Holt, S. A. Pathak, R. Klause, T.-H. Lo, M. Beg, A. Hoffmann, H. Fangohr

American Journal of Physics 92 (10), 794–800 (2024)

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Journal Article

Terahertz spectroscopy of collective charge density wave dynamics at the atomic scale

S. Sheng, M. Abdo, S. Rolf-Pissarczyk, K. Lichtenberg, S. Baumann, J. A. J. Burgess, L. Malavolti, S. Loth

Nature Physics 20 (10), 1603–1608 (2024)

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Journal Article

Universal correlation between H-linear magnetoresistance and T-linear resistivity in high-temperature superconductors

J. Ayres, M. Berben, C. Duffy, R. Hinlopen, Y.-T. Hsu, A. Cuoghi, M. Leroux, I. Gilmutdinov, M. Massoudzadegan, D. Vignolles, Y. Huang, T. Kondo, T. Takeuchi, S. Friedemann, A. Carrington, C. Proust, N. E. Hussey

Nature Communications 15 (1), 8406 (2024)

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Journal Article

Emerging tailored light sources for studying chirality and symmetry

D. Habibović, K. R. Hamilton, O. Neufeld, L. Rego

Nature Reviews Physics 6 (11), 663–675 (2024)

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Journal Article

Equilibrium Parametric Amplification in Raman-Cavity Hybrids

H. P. O. Collado, M. Michael, J. Skulte, A. Rubio, L. Mathey

Physical Review Letters 133 (11), 116901 (2024)

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Journal Article

Real-time dynamics of angular momentum transfer from spin to acoustic chiral phonon in oxide heterostructures

I. H. Choi, S. G. Jeong, S. Song, S. Park, D. Shin, W. S. Choi, J. S. Lee

Nature Nanotechnology 19 (9), 1277–1282 (2024)

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Journal Article

Enhanced high harmonic efficiency through phonon-assisted photodoping effect

J. Zhang, O. Neufeld, N. Tancogne-Dejean, I.-T. Lu, H. Hübener, U. de Giovannini, A. Rubio

Npj Computational Materials 10 (1), 202 (2024)

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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)

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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)

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Journal Article

Principles of two-dimensional terahertz spectroscopy of collective excitations: The case of Josephson plasmons in layered superconductors

A. G. Salvador, P. E. Dolgirev, M. Michael, A. Liu, D. Pavicevic, M. Fechner, A. Cavalleri, E. Demler

Physical Review B 110 (9), 094514 (2024)

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Journal Article

Quasi-equilibrium growth of inch-scale single-crystal monolayer α-In₂Se₃ on fluor-phlogopite

K. Si, Y. Zhao, P. Zhang, X. Wang, Q. He, J. Wei, B. Li, Y. Wang, A. Cao, Z. Hu, P. Tang, F. Ding, Y. Gong

Nature Communications 15 (1), 7471 (2024)

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Journal Article

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Y. Litman, V. Kapil, Y. M. Y. Feldman, D. Tisi, T. Begušić, K. Fidanyan, G. Fraux, J. Higer, M. Kellner, T. E. Li, E. S. Pós, E. Stocco, G. Trenins, B. Hirshberg, M. Rossi, M. Ceriotti

The Journal of Chemical Physics 161 (6), 062504 (2024)

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Journal Article

Giant chiral magnetoelectric oscillations in a van der Waals multiferroic

F. Y. Gao, X. Peng, X. Cheng, E. Viñas Boström, D. S. Kim, R. K. Jain, D. Vishnu, K. Raju, R. Sankar, S.-F. Lee, M. A. Sentef, T. Kurumaji, X. Li, P. Tang, A. Rubio, E. Baldini

Nature 632 (8024), 273–279 (2024)

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Journal Article

Magnetic field expulsion in optically driven YBa₂Cu₃O_6.48

S. Fava, G. de Vecchi, G. Jotzu, M. Buzzi, T. Gebert, Y. Liu, B. Keimer, A. Cavalleri

Nature 632 (8023), 75–80 (2024)

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Journal Article

Exploring the dynamics of allostery through multi-dimensional crystallography

C. E. Hatton, P. Mehrabi

Biophysical Reviews 16 (4) (2024)

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Journal Article

Phonon-mediated unconventional superconductivity in rhombohedral stacked multilayer graphene

E. Viñas Boström, A. Fischer, J. B. Hauck, J. Zhang, D. M. Kennes, A. Rubio

Npj Computational Materials 10 (1), 163 (2024)

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Journal Article

Direct synthesis of controllable ultrathin heteroatoms-intercalated 2D layered materials

Q. He, K. Si, Z. Xu, X. Wang, C. Jin, Y. Yang, J. Wei, L. Meng, P. Zhai, P. Zhang, P. Tang, Y. Gong

Nature Communications 15 (1), 6320 (2024)

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Journal Article

Collective Charge Excitations between Moiré Minibands in Twisted WSe₂ Bilayers Probed with Resonant Inelastic Light Scattering

N. Saigal, L. Klebl, H. Lambers, S. Bahmanyar, V. Antić, D. M. Kennes, T. O. Wehling, U. Wurstbauer

Physical Review Letters 133 (4), 046902 (2024)

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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)

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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)

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Journal Article

Quantum rates in dissipative systems with spatially varying friction

O. Bridge, P. Lazzaroni, R. Martinazzo, M. Rossi, S. C. Althorpe, Y. Litman

The Journal of Chemical Physics 161 (2), 024110 (2024)

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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)

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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)

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Journal Article

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

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

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

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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)

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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)

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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)

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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)

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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 12 (22), 2400651 (2024)

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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)

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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)

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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)

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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)

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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)

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