MPSD-Publikationen

MPSD-Publikationen

Zeitschriftenartikel (1391)

2024
Zeitschriftenartikel
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Magnetic field expulsion in optically driven YBa2Cu3O6.48
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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Exploring the dynamics of allostery through multi-dimensional crystallography
C. E. Hatton, P. Mehrabi
Biophysical Reviews 16 (4) (2024)
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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