Publications

Journal Article

Extended regime of metastable metallic and insulating phases in a two-orbital electronic system

M. Vandelli, J. Kaufmann, V. Harkov, A. I. Lichtenstein, K. Held, E. A. Stepanov

Physical Review Research 5 (2), L022016 (2023)

MPG.PuRe

Journal Article

The Laplace Method for Energy Eigenvalue Problems in Quantum Mechanics

J. Canfield, A. Galler, J. K. Freericks

Quantum Reports 5 (2), 370–397 (2023)

MPG.PuRe

Journal Article

Theory of nematic charge orders in kagome metals

F. Grandi, A. Consiglio, M. A. Sentef, R. Thomale, D. M. Kennes

Physical Review B 107 (15), 155131 (2023)

MPG.PuRe

Journal Article

Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques

N. Tancogne-Dejean, A. Rubio, C. A. Ullrich

Physical Review B 107 (16), 165111 (2023)

MPG.PuRe

Journal Article

Multiscale dynamical symmetries and selection rules in nonlinear optics

G. Lerner, O. Neufeld, L. Hareli, G. Shoulga, E. Bordo, A. Fleischer, D. Podolsky, A. Bahabad, O. Cohen

Science Advances 9 (15), eade0953 (2023)

MPG.PuRe

Journal Article

Floquet Engineering of Magnetism in Topological Insulator Thin Films

X. Liu, B. Fan, H. Hübener, U. de Giovannini, W. Duan, A. Rubio, P. Tang

Electronic Structure 5 (2), 024002 (2023)

MPG.PuRe

Journal Article

Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers

M. Rossmannek, F. Pavošević, A. Rubio, I. Tavernelli

The Journal of Physical Chemistry Letters 14 (14), 3491–3497 (2023)

MPG.PuRe

pre-print

Journal Article

Ultrafast electron localization and screening in a transition metal dichalcogenide

Z. Schumacher, S. Sato, S. Neb, A. Niedermayr, L. Gallmann, A. Rubio, U. Keller

Proceedings of the National Academy of Sciences of the United States of America 120 (15), e2221725120 (2023)

MPG.PuRe

Journal Article

The Structure of Density-Potential Mapping. Part I: Standard Density-Functional Theory

M. Penz, E. I. Tellgren, M. A. Csirik, M. Ruggenthaler, A. Laestadius

ACS Physical Chemistry Au 3 (4), 334–337 (2023)

MPG.PuRe

Journal Article

Electronic Descriptors for Supervised Spectroscopic Predictions

C. M. de Armas-Morejón, L. A. Montero-Cabrera, A. Rubio, J. Jornet-Somoza

Journal of Chemical Theory and Computation 19 (6), 1818–1826 (2023)

MPG.PuRe

Journal Article

Attosecond magnetization dynamics in non-magnetic materials driven by intense femtosecond lasers

O. Neufeld, N. Tancogne-Dejean, U. de Giovannini, H. Hübener, A. Rubio

Npj Computational Materials 9 (1), 39 (2023)

MPG.PuRe

Journal Article

Rashba spin-orbit coupling in the square-lattice Hubbard model: A truncated-unity functional renormalization group study

J. Beyer, J. Hauck, L. Klebl, T. Schwemmer, D. M. Kennes, R. Thomale, C. Honerkamp, S. Rachel

Physical Review B 107 (12), 125115 (2023)

MPG.PuRe

Journal Article

New perspectives in time-resolved laser-induced electron diffraction

U. de Giovannini, J. Küpper, A. Trabattoni

Journal of Physics B: Atomic, Molecular and Optical Physics 56 (5), 054002 (2023)

MPG.PuRe

Journal Article

Eliminating Artificial Boundary Conditions in Time-Dependent Density Functional Theory Using Fourier Contour Deformation

J. Kaye, A. Barnett, L. Greengard, U. de Giovannini, A. Rubio

Journal of Chemical Theory and Computation 19 (5), 1409–1420 (2023)

MPG.PuRe

pre-print

Journal Article

Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

D. R. Baykusheva, M. Kalthoff, D. Hofmann, M. Claassen, D. M. Kennes, M. A. Sentef, M. Mitrano

Physical Review Letters 130 (10), 106902 (2023)

MPG.PuRe

Journal Article

Photoinduced Dynamics at the Water/TiO2(101) Interface

M. Wagstaffe, A. Dominguez-Castro, L. Wenthaus, S. Palutke, D. Kutnyakhov, M. Heber, F. Pressacco, S. Dziarzhytski, H. Gleißner, V. K. Gupta, H. Redlin, A. Dominguez, T. Frauenheim, A. Rubio, A. Stierle, H. Noei

Physical Review Letters 130 (10), 108001 (2023)

MPG.PuRe

ZIP

Journal Article

Ab initio study of water dissociation on a charged Pd(111) surface

K. Fidanyan, G. Liu, M. Rossi

The Journal of Chemical Physics 158 (9), 094707 (2023)

MPG.PuRe

Journal Article

Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble

A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, R. H. Meißner

Communications Chemistry 6 (1), 46 (2023)

MPG.PuRe

ZIP

Journal Article

Water dopant control of structural stability and charge recombination of perovskite solar cells: A first-principles study

J. Fu, M. Li, Y. Kang, K. Yang, H. Li, J. Zhang, W. Ma

Applied Surface Science 612, 155794 (2023)

MPG.PuRe