Publikationen

Zeitschriftenartikel

One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

K. J. H. Giesbertz, M. Ruggenthaler

Physics Reports: Review Section of Physics Letters 806, 1–47 (2019)

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post-print

Zeitschriftenartikel

Ab initio simulation of laser-induced water decomposition close to carbon nanotubes

Y. Miyamoto, H. Zhang, X. Cheng, A. Rubio

Physical Review B 99 (16), 165424 (2019)

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Zeitschriftenartikel

Big data approach for effective ionic radii

J. Gebhardt, A. M. Rappe

Computer Physics Communications 237, 238–243 (2019)

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pre-print

Zeitschriftenartikel

Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model

T. Reinhard, U. Mordovina, C. Hubig, J. S. Kretchmer, U. Schollwöck, H. Appel, M. A. Sentef, A. Rubio

Journal of Chemical Theory and Computation 15 (4), 2221–2232 (2019)

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Zeitschriftenartikel

Polarization-state-resolved high-harmonic spectroscopy of solids

N. Klemke, N. Tancogne-Dejean, G. M. Rossi, Y. Yang, F. Scheiba, R. E. Mainz, G. Di Sciacca, A. Rubio, F. X. Kärtner, O. D. Mücke

Nature Communications 10, 1319 (2019)

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Zeitschriftenartikel

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

C. Schäfer, M. Ruggenthaler, H. Appel, A. Rubio

Proceedings of the National Academy of Sciences of the United States of America 116 (11), 4883–4892 (2019)

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Zeitschriftenartikel

Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation

D. A. Duncan, P. C. Aguilar, M. Paszkiewicz, K. Diller, F. Bondino, E. Magnano, F. Klappenberger, I. Píš, A. Rubio, J. V. Barth, A. Pérez Paz, F. Allegretti

The Journal of Chemical Physics 150 (9), 094702 (2019)

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ZIP

Zeitschriftenartikel

Nonlinear polarization evolution using time-dependent density functional theory

M. Uemoto, Y. Kuwabara, S. Sato, K. Yabana

The Journal of Chemical Physics 150 (9), 094101 (2019)

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Zeitschriftenartikel

Orbital magneto-optical response of periodic insulators from first principles

I. V. Lebedeva, D. A. Strubbe, I. V. Tokatly, A. Rubio

npj Computational Materials 5, 32 (2019)

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Zeitschriftenartikel

Unraveling materials Berry curvature and Chern numbers from real-time evolution of Bloch states

D. Shin, S. Sato, H. Hübener, U. de Giovannini, J. Kim, N. Park, A. Rubio

Proceedings of the National Academy of Sciences of the United States of America 116 (10), 4135–4140 (2019)

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Zeitschriftenartikel

Nonadiabatic quantum dynamics without potential energy surfaces

G. Albareda Piquer, A. Kelly, A. Rubio

Physical Review Materials 3 (2), 023803 (2019)

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Zeitschriftenartikel

Theory for Electron Excitation in Dielectrics under an Intense Linear and Circularly Polarized Laser Fields

T. Otobe, Y. Shinohara, S. Sato, K. Yabana

Journal of the Physical Society of Japan 88 (2), 024706 (2019)

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post-print

Zeitschriftenartikel

Strictly-correlated-electron approach to excitation energies of dissociating molecules

L. Cort, S. E. B. Nielsen, R. van Leeuwen

Physical Review A 99 (2), 022501 (2019)

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Zeitschriftenartikel

Spectroscopic Determination of the Electronic Structure of a Uranium Single‐Ion Magnet

J. T. Coutinho, M. Perfetti, J. Baldovi, M. A. Antunes, P. P. Hallmen, H. Bamberger, I. Crassee, M. Orlita, M. Almeida, J. van Slageren, L. C. J. Pereira

Chemistry – A European Journal 25 (7), 1758–1766 (2019)

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Zeitschriftenartikel

SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience

M. Noda, S. Sato, Y. Hirokawa, M. Uemoto, T. Takeuchi, S. Yamada, A. Yamada, Y. Shinohara, M. Yamaguchi, K. Iida, I. Floss, T. Otobe, K.-M. Lee, K. Ishimura, T. Boku, G. F. Bertsch, K. Nobusada, K. Yabana

Computer Physics Communications 235, 356–365 (2019)

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pre-print

Zeitschriftenartikel

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 (2019)

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