Max Planck Institute for the Structure and Dynamics of Matter

Publications

Publications

Journal Article (700)

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)

MPG.PuRe

publisher-version

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)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe

publisher-version

supplementary-material

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)

MPG.PuRe

publisher-version

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)

MPG.PuRe

publisher-version

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)

MPG.PuRe

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)

MPG.PuRe

publisher-version

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)

MPG.PuRe

publisher-version

supplementary-material

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)

MPG.PuRe

supplementary-material

Journal Article

Geometrical perspective on spin–lattice density-functional theory

M. Penz, R. van Leeuwen

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

MPG.PuRe

publisher-version

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)

MPG.PuRe

publisher-version

supplementary-material

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)

MPG.PuRe

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)

MPG.PuRe

publisher-version

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)

MPG.PuRe

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)

MPG.PuRe

supplementary-material

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)

MPG.PuRe

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)

MPG.PuRe

publisher-version

supplementary-material

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

publisher-version

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

publisher-version