Physics - Research - Working groups - Computational Electronic Structure Theory - Publications
A publication list is also available on Google Scholar (external link, opens in a new window).
2026
M. Iannuzzi, J. Wilhelm, F. Stein, R. Z. Khaliullin, D. Golze, R. Schade, A. Bussy, A. Hehn, B. Sertcan Gökmen, M. Graml, Š. Marek, J. Pototschnig, H. Elgabarty, S. Chulkov, C. Schran, A. Kozhevnikov, M. Taillefumier, R. Meli, H. Mirhosseini, H. Forbert, A. Knüpfer, C. Plessl, D. Marx, M. Watkins, M. Krack, J. Hutter, T. D. Kühne
The CP2K Program Package Made Simple
Journal of Physical Chemistry B (2026)
2025
F. Friedrich, P. Herrmann, S. S. Shanbhag, S. Klimmer, J. Wilhelm, G. Soavi
Measurement of optically induced broken time-reversal symmetry in atomically thin crystals
Nature Photonics (2025) (external link, opens in a new window)
P. Herrmann, S. Klimmer, T. Lettau, T. Weickhardt, A. Papavasileiou, K. Mosina, Z. Sofer, I. Paradisanos, D. Kartashov, J. Wilhelm, G. Soavi
Nonlinear valley selection rules and all-optical probe of broken time-reversal symmetry in monolayer WSe2
Nature Photonics 19, 300-306 (2025) (external link, opens in a new window)
N. Bassi, J. Wilhelm, N. Krane, F. Xiang, P. Cmelova, E. Turco, P. Gargiani, C. A. Pignedoli, M. Jurícek, R. Fasel, R. Korytár, P. Ruffieux
Proximity-Driven Magnetic Coupling between an Open-Shell Nanographene and a Rare-Earth Surface Alloy
ACS Nano 19, 33868-33878 (2025) (external link, opens in a new window)
F. J. García de Abajo et al. (detailed author list online)
Photonics with 2D Materials
ACS Photonics 12, 3961-4095 (2025) (external link, opens in a new window)
Š. Marek, J. Wilhelm
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation based on the Bethe-Salpeter Equation
R. Pasquier, M. Graml, J. Wilhelm
Gaussian basis sets for all-electron excited-state calculations of large molecules
Journal of Chemical Theory and Computation (2025) (external link, opens in a new window)
R. Pasquier, M. Camarasa-Gómez, A. Hehn, D. Hernangómez-Pérez, J. Wilhelm
Efficient GW band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
J.-R. Vogt, J. Wilhelm, A. Hehn
Perturbative spin-orbit couplings for the simulation of extended framework materials
Journal of Chemical Physics 162, 082502 (2025) (external link, opens in a new window)
2024
T. Siday, J. Hayes, F. Schiegl, F. Sandner, P. Menden, V. Bergbauer, M. Zizlsperger, S. Nerreter, S. Lingl, J. Repp, J. Wilhelm, M. A. Huber, Y. A. Gerasimenko, R. Huber
All-optical subcycle microscopy on atomic length scales
Nature 629, 329-334 (2024) (external link, opens in a new window)
C. Roelcke, L. Z. Kastner, M. Graml, A. Biereder, J. Wilhelm, J. Repp, R. Huber, Y. A. Gerasimenko
Ultrafast atomic-scale scanning tunnelling spectroscopy of a single vacancy in a monolayer crystal
Nature Photonics 18, 595-602 (2024) (external link, opens in a new window)
M. Schambeck, D. Golze, J. Wilhelm
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
Physical Review B 110, 125146 (2024) (external link, opens in a new window)
A. Seith, F. Evers, J. Wilhelm
Giant DC Residual Current Generated by Subcycle Laser Pulses
Physical Review Research 6, 043149 (2024) (external link, opens in a new window)
M. Graml, K. Zollner, D. Hernangómez-Pérez, P. E. Faria Junior, J. Wilhelm
Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
M. Azizi, J. Wilhelm, D. Golze, F. A. Delesma, R. L. Panadés-Barrueta, P. Rinke, M. Giantomassi, X. Gonze
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
Physical Review B 109, 245101 (2024) (external link, opens in a new window)
2023
M. Graml, M. Nitsch, A. Seith, F. Evers, J. Wilhelm
Influence of chirp and carrier-envelope phase on noninteger high-harmonic generation
Physical Review B 107, 054305 (2023) (external link, opens in a new window) (selected as Editor's suggestion)
M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panadés-Barrueta, F. A. Delesma, A. Buccheri, A. Gulans, P. Rinke, C. Draxl, X. Gonze
Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations
Journal of Open Source Software 8, 5570 (2023) (external link, opens in a new window)
2022
L. Li, J. Low, J. Wilhelm, G. Liao, S. Gunasekaran, C. Prindle, R. Starr, D. Golze, C. Nuckolls, M. Steigerwald, F. Evers, L. Campos, X. Yin, L. Venkataraman
Highly Conducting Single-Molecule Topological Insulators Based on Mono-and Di-Radical Cations
Nature Chemistry 14, 1061-1067 (2022) (external link, opens in a new window)
G. Borin Barin, Q. Sun, M. Di Giovannantonio, C. Du, X. Wang, J. P. Llinas, Z. Mutlu, Y. Lin, J. Wilhelm, J. Overbeck, C. Daniels, M. Lamparski, H. Sahabudeen, M. L. Perrin, J. I. Urgel, S. Mishra, A. Kinikar, R. Widmer, S. Stolz, M. Bommert, C. Pignedoli, X. Feng, M. Calame, K. Müllen, A. Narita, V. Meunier, J. Bokor, R. Fasel, P. Ruffieux
Growth optimization and device integration of narrow-bandgap graphene nanoribbons
Small 18, 2202301 (2022) (external link, opens in a new window)
2021
C. P. Schmid, L. Weigl, P. Grössing, V. Junk, C. Gorini, S. Schlauderer, S. Ito, N. Hofmann, D. Afanasiev, J. Crewse, K. A. Kokh, O. E. Tereshchenko, J. Güdde, F. Evers, J. Wilhelm, K. Richter, U. Höfer, R. Huber
Tunable non-integer high-harmonic generation in a topological insulator
Nature 593, 385-390 (2021) (external link, opens in a new window)
J. Wilhelm, P. Seewald, D. Golze
Low-scaling GW with benchmark accuracy and application to phosphorene nanosheets
J. Wilhelm, P. Grössing, A. Seith, J. Crewse, M. Nitsch, L. Weigl, C. Schmid, F. Evers
Semiconductor Bloch-equations formalism: Derivation and application to high-harmonic generation from Dirac fermions
Physical Review B 103, 125419 (2021) (external link, opens in a new window)
2020
T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Journal of Chemical Physics 152, 194103 (2020) (external link, opens in a new window)
T. T. Duignan, G. K. Schenter, J. L. Fulton, T. Huthwelker, M. Balasubramanian, M. Galib, M. D. Baer, J. Wilhelm, J. Hutter, M. Del Ben, X. S. Zhao, C. J. Mundy
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder
Physical Chemistry Chemical Physics 22, 10641-10652 (2020) (external link, opens in a new window)
2019
J. I. Urgel, S. Mishra, H. Hayashi, J. Wilhelm, C. A. Pignedoli, M. Di Giovannantonio, R. Widmer, M. Yamashita, N. Hieda, P. Ruffieux, H. Yamada, R. Fasel
On-surface light-induced generation of higher acenes and elucidation of their open-shell character
Nature Communications 10, 861 (2019) (external link, opens in a new window)
D. Beyer, S. Wang, C. A. Pignedoli, J. Melidonie, B. Yuan, C. Li, J. Wilhelm, P. Ruffieux, R. Berger, K. Müllen, R. Fasel, X. Feng
Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly (para-2, 9-dibenzo [bc, kl] coronenylene) Polymer Chains
J. Wilhelm, J. VandeVondele, V. V. Rybkin
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
Angewandte Chemie International Edition 58, 3890-3893 (2019) (external link, opens in a new window)
2018
D. Golze, J. Wilhelm, M. J. van Setten, P. Rinke
Core-level binding energies from GW: An efficient full-frequency approach within a localized basis
M. Di Giovannantonio, J. I. Urgel, U. Beser, A. V. Yakutovich, J. Wilhelm, C. A. Pignedoli, P. Ruffieux, A. Narita, K. Müllen, R. Fasel
On-Surface Synthesis of Indenofluorene Polymers by Oxidative Five-Membered Ring Formation
J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli
Toward GW calculations on thousands of atoms
Journal of Physical Chemistry Letters 9, 306-312 (2018). (external link, opens in a new window)
2017
J. Wilhelm, J. Hutter
Periodic GW calculations in the Gaussian and plane-waves scheme
Physical Review B 95, 235123 (2017) (external link, opens in a new window)
D. Golze, N. Benedikter, M. Iannuzzi, J. Wilhelm, J. Hutter
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals
Journal of Chemical Physics 146, 034105 (2017) (external link, opens in a new window)
2016
J. Wilhelm, P. Seewald, M. Del Ben, J. Hutter
Large-scale cubic-scaling random phase approximation correlation energy calculations using a Gaussian basis
J. Wilhelm, M. Del Ben, J. Hutter
GW in the Gaussian and plane waves scheme with application to linear acenes
2015
J. Wilhelm, M. Walz, F. Evers
Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins
Physical Review B 92, 014405 (2015) (external link, opens in a new window)
2014
M. Walz, J. Wilhelm, F. Evers
Current patterns and orbital magnetism in mesoscopic dc transport
Physical Review Letters 113, 136602 (2014) (external link, opens in a new window)
J. Wilhelm, M. Walz, F. Evers
Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
Physical Review B 89, 195406 (2014) (external link, opens in a new window)
2013
N. Bajales, S. Schmaus, T. Miyamashi, W. Wulfhekel, J. Wilhelm, M. Walz, M. Stendel, A. Bagrets, F. Evers, S. Ulas, B. Kern, A. Böttcher, M. M. Kappes
C58 on Au (111): A scanning tunneling microscopy study
Journal of Chemical Physics 138, 104703 (2013) (external link, opens in a new window)
J. Wilhelm, M. Walz, M. Stendel, A. Bagrets, F. Evers
Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)
Physical Chemistry Chemical Physics 15, 6684-6690 (2013) (external link, opens in a new window)