MPSD Publications

Journal Article (731)

1. 2020
   MPG.PuRe

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   Journal Article

   Time-Dependent Magnons from First Principles

   N. Tancogne-Dejean, F. G. Eich, A. Rubio

   Journal of Chemical Theory and Computation 16 (2), 1007–1017 (2020)
2. MPG.PuRe

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   All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

   C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum

   The Journal of Chemical Physics 152 (4), 044105 (2020)
3. MPG.PuRe

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   High-harmonic generation from spin-polarised defects in solids

   M. S. Mrudul, N. Tancogne-Dejean, A. Rubio, G. Dixit

   Npj Computational Materials 6, 10 (2020)
4. MPG.PuRe

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   Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

   F. Covito, A. Rubio, F. G. Eich

   Journal of Chemical Theory and Computation 16 (1), 295–301 (2020)
5. MPG.PuRe

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   Floquet analysis of excitations in materials

   U. de Giovannini, H. Hübener

   JPhys Materials 3 (1), 012001 (2020)
6. MPG.PuRe

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   Entanglement and spectra in topological many-body localized phases

   K. S. C. Decker, D. M. Kennes, J. Eisert, C. Karrasch

   Physical Review B 101 (1), 014208 (2020)
7. MPG.PuRe

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   Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface

   H.-G. Duan, A. Jha, V. Tiwari, R. J. D. Miller, M. Thorwart

   Chemical Physics 528, 110525 (2020)
8. MPG.PuRe

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   Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications

   R. Jestädt, M. Ruggenthaler, M. J. T. Oliveira, A. Rubio, H. Appel

   Advances in Physics 68 (4), 225–333 (2020)
9. MPG.PuRe

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   Journal Article

   Mapping Atomic Motions with Electrons: Toward the Quantum Limit to Imaging Chemistry

   Z. Li, S. Gyawali, A. A. Ischenko, S. A. Hayes, R. J. D. Miller

   ACS Photonics xxxx (xxx), xxx (2020)
10. MPG.PuRe

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    Journal Article

    Pump frequency resonances for light-induced incipient superconductivity in YBa₂Cu₃O_6.5

    B. Liu, M. Först, M. Fechner, D. Nicoletti, J. Porras, B. Keimer, A. Cavalleri

    Physical Review X xx (xx), xx-xx (2020)
11. MPG.PuRe

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    Light-induced anomalous Hall effect in graphene

    J. W. McIver, B. Schulte, F.-U. Stein, T. Matsuyama, G. Jotzu, G. Meier, A. Cavalleri

    Nature Physics 16 (1), 38–41 (2020)
12. MPG.PuRe

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    Journal Article

    Exact exchange-correlation potential of effectively interacting Kohn-Sham systems

    S. Sato, A. Rubio

    Physical Review A 101 (1), 012510 (2020)
13. 2019
    MPG.PuRe

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    pre-print
    Journal Article

    Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference

    C. L. Pieterse, M. B. de Kock, W. Robertson, H. C. Eggers, R. J. D. Miller

    The Journal of Chemical Physics 151 (24), 244307 (2019)
14. MPG.PuRe

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    Journal Article

    Low-signal limit of X-ray single particle diffractive imaging

    K. Ayyer, A. J. Morgan, A. Aquila, H. DeMirci, B. G. Hogue, R. A. Kirian, L. X. Paulraj, C. H. Yoon, H. N. Chapman, A. Barty

    Optics Express 27 (26), 37816–37833 (2019)
15. MPG.PuRe

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    Journal Article

    Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics

    D. Pandey, E. Colomés, G. Albareda Piquer, X. Oriols

    Entropy 21 (12), 1148 (2019)
16. MPG.PuRe

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    supplementary-material
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    Exciton control in a room temperature bulk semiconductor with coherent strain pulses

    E. Baldini, A. Dominguez, T. Palmieri, O. Cannelli, A. Rubio, P. Ruello, M. Chergui

    Science Advances 5 (11), eaax2937 (2019)
17. MPG.PuRe

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    Journal Article

    Mix and Match: Organic and Inorganic Ions in the Perovskite Lattice

    J. Gebhardt, A. M. Rappe

    Advanced Materials 31 (47), 1802697 (2019)
18. MPG.PuRe

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    Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

    F. Buchholz, I. Theophilou, S. E. B. Nielsen, M. Ruggenthaler, A. Rubio

    ACS Photonics 6 (11), 2694–2711 (2019)
19. MPG.PuRe

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    Journal Article

    Light–Matter Response in Nonrelativistic Quantum Electrodynamics

    J. Flick, D. Welakuh, M. Ruggenthaler, H. Appel, A. Rubio

    ACS Photonics 6 (11), 2757–2778 (2019)
20. MPG.PuRe

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    Journal Article

    Photovoltaic Effect from the Viewpoint of Time-reversal Symmetry

    S. Sato

    Journal of the Physical Society of Japan 88 (11), 115003 (2019)
21. MPG.PuRe

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    post-print
    Journal Article

    Attosecond screening dynamics mediated by electron localization in transition metals

    M. Volkov, S. Sato, F. Schlaepfer, L. Kasmi, N. Hartmann, M. Lucchini, L. Gallmann, A. Rubio, U. Keller

    Nature Physics 15 (11), 1145–1149 (2019)
22. MPG.PuRe

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    Field-Induced Slow Magnetic Relaxation In the First Dy(III)-centered 12-Metallacrown-4 Double-Decker

    A. A. Athanasopoulou, J. Baldovi, L. M. Carrella, E. Rentschler

    Dalton Transactions 48 (41), 15381–15385 (2019)
23. MPG.PuRe

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    supplementary-material
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    Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

    L. Inhester, Z. Li, X. Zhu, N. Medvedev, T. J. A. Wolf

    The Journal of Physical Chemistry Letters 10 (21), 6536–6544 (2019)
24. MPG.PuRe

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    Efficient computation of the second-Born self-energy using tensor-contraction operations

    R. Tuovinen, F. Covito, M. A. Sentef

    The Journal of Chemical Physics 151 (17), 174110 (2019)
25. MPG.PuRe

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    ZIP
    Journal Article

    Radial somatic F‐actin organization affects growth cone dynamics during early neuronal development

    D. P. Meka, R. Scharrenberg, B. Zhao, O. Kobler, T. König, I. Schaefer, B. Schwanke, S. Klykov, M. Richter, D. Eggert, S. Windhorst, C. G. Dotti, M. R. Kreutz, M. Mikhaylova, F. C. de Anda

    EMBO Reports 20 (11), e47743 (2019)
26. MPG.PuRe
    Journal Article

    Zweidimensionale Revolution

    J. Baldovi, A. Rubio

    Spektrum der Wissenschaft 11.19, 52–60 (2019)
27. MPG.PuRe

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    Time propagation of the coupled Maxwell and Kohn-Sham equations using the Riemann-Silberstein formalism

    C. Covington, D. Kidd, H. Buckner, H. Appel, K. Varga

    Physical Review E 100 (5), 053301 (2019)
28. MPG.PuRe

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    Exploring the transport properties of equatorially low-coordinated erbium single ion magnets

    S. Giménez-Santamarina⁠, S. Cardona-Serra, J. Baldovi

    Journal of Magnetism and Magnetic Materials 489, 165455 (2019)
29. MPG.PuRe

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    Journal Article

    Force balance approach for advanced approximations in density functional theories

    M.-L. Tchenkoue Djouom, M. Penz, I. Theophilou, M. Ruggenthaler, A. Rubio

    The Journal of Chemical Physics 151 (15), 154107 (2019)
30. MPG.PuRe

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    Distinguishing Majorana zero modes from impurity states through time-resolved transport

    R. Tuovinen, E. Perfetto, R. van Leeuwen, G. Stefanucci, M. A. Sentef

    New Journal of Physics 21, 103038 (2019)
31. MPG.PuRe

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    LIPSS on thin metallic films: New insights from multiplicity of laser-excited electromagnetic modes and efficiency of metal oxidation

    A. V. Dostovalov, T. Derrien, S. A. Lizunov, F. Přeučil, K. A. Okotrub, T. Mocek, V. P. Korolkov, S. A. Babin, N. M. Bulgakova

    Applied Surface Science 491, 650–658 (2019)
32. MPG.PuRe

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    Floquet-engineered light-cone spreading of correlations in a driven quantum chain

    M. Kalthoff, D. M. Kennes, M. A. Sentef

    Physical Review B 100 (16), 165125 (2019)
33. MPG.PuRe

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    Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

    J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda Piquer, I. de P. R. Moreira, W. Quapp

    Journal of Chemical Theory and Computation 15 (10), 5426–5439 (2019)
34. MPG.PuRe

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    Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations

    U. Mordovina, T. Reinhard, I. Theophilou, H. Appel, A. Rubio

    Journal of Chemical Theory and Computation 15 (10), 5209–5220 (2019)
35. MPG.PuRe

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    Optimal control theory for quantum electrodynamics: an initial state problem

    A. Castro, H. Appel, A. Rubio

    European Physical Journal B 92 (10), 223 (2019)
36. MPG.PuRe

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    Journal Article

    Unveiling the Effect of Magnetic Noise in the Coherence of Single-Molecule Quantum Processors

    L. Escalera-Moreno, J. Baldovi

    Frontiers in Chemistry 7, 662 (2019)
37. MPG.PuRe

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    Journal Article

    Liquid application method for time-resolved analyses by serial synchrotron crystallography

    P. Mehrabi, E.-C. Schulz, M. Agthe, S. Horrell, G. Bourenkov, D. von Stetten, J.-P. Leimkohl, H. Schikora, T. R. Schneider, A. R. Pearson, F. Tellkamp, R. J. D. Miller

    Nature Methods 16 (10), 979–982 (2019)
38. MPG.PuRe

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    Journal Article

    Topological Floquet engineering of twisted bilayer graphene

    G. Topp, G. Jotzu, J. W. McIver, L. D. Xian, A. Rubio, M. A. Sentef

    Physical Review Research 1 (2), 023031 (2019)
39. MPG.PuRe

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    Electronic, Structural and Functional Versatility in Tetrathiafulvalene-Lanthanide Metal-Organic Frameworks

    J. Castells-Gil, S. Mañas-Valero, I. J. Vitórica-Yrezábal, D. Ananias, J. Rocha, R. Santiago, S. T. Bromley, J. Baldovi, E. Coronado, M. Soutoa, G. M. Espallargasa

    Chemistry – A European Journal 25 (54), 12636–12643 (2019)
40. MPG.PuRe

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    Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?

    H.-G. Duan, M. Thorwart, R. J. D. Miller

    The Journal of Chemical Physics 151 (11), 114115 (2019)
41. MPG.PuRe

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    Journal Article

    Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides

    L. Escalera-Moreno, J. Baldovi, A. Gaita-Ariño, E. Coronado

    Inorganic Chemistry 58 (18), 11883–11892 (2019)
42. MPG.PuRe

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    Time-resolved crystallography reveals allosteric communication aligned with molecular breathing

    P. Mehrabi, E.-C. Schulz, R. Dsouza, H. Müller-Werkmeister, F. Tellkamp, R. J. D. Miller, E. F. Pai

    Science 365 (6458), 1167–1170 (2019)
43. MPG.PuRe

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    Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran

    S. Bittmann, R. Dsouza, K. M. Siddiqui, S. A. Hayes, A. Rossos, G. Corthey, M. Kochman, V. Prokhorenko, R. S. Murphy, H. Schwoerer, R. J. D. Miller

    Physical Chemistry Chemical Physics 21 (33), 18119–18127 (2019)
44. MPG.PuRe

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    Light-induced anomalous Hall effect in massless Dirac fermion systems and topological insulators with dissipation

    S. Sato, P. Tang, M. A. Sentef, U. de Giovannini, H. Hübener, A. Rubio

    New Journal of Physics 21, 093005 (2019)
45. MPG.PuRe

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    NetKet: A machine learning toolkit for many-body quantum systems

    G. Carleo, K. Choo, D. Hofmann, J. E. T. Smith, T. Westerhout, F. Alet, E. J. Davis, S. Efthymiou, I. Glasser, S.-H. Lin, M. Mauri, G. Mazzola, C. B. Mendl, E. van Nieuwenburg, O. O’Reilly, H. Théveniaut, G. Torlai, F. Vicentini, A. Wietek

    SoftwareX 10, 100311 (2019)
46. MPG.PuRe

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    Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits

    I. Cimatti, L. Bondì, G. Serrano, L. Malavolti, B. Cortigiani, E. Velez-Fort, D. Betto, A. Ouerghi, N. B. Brookes, S. Loth, M. Mannini, F. Totti, R. Sessolia

    Nanoscale Horizons 4 (5), 1202–1210 (2019)
47. MPG.PuRe

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    Journal Article

    Exact Potential Energy Surface for Molecules in Cavities

    L. Lacombe, N. Hoffmann, N. T. Maitra

    Physical Review Letters 123 (8), 083201 (2019)
48. MPG.PuRe

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    Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

    M. Lüders, P. Cudazzo, G. Profeta, A. Continenza, S. Massidda, A. Sanna, E. K. U. Gross

    Journal of Physics: Condensed Matter 31 (33), 334001 (2019)
49. MPG.PuRe

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    Journal Article

    Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups

    S. M. Jung, J. Park, D. Shin, H. Y. Jeong, D. Lee, I. Y. Jeon, H. Cho, N. Park, J. W. Yoo, J. B. Baek

    Angewandte Chemie International Edition 58 (34), 11670–11675 (2019)
50. MPG.PuRe

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    Light-induced d-wave superconductivity through Floquet-engineered Fermi surfaces in cuprates

    D. M. Kennes, M. Claassen, M. A. Sentef, C. Karrasch

    Physical Review B 100 (7), 075115 (2019)