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Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Evgeny Moerman1,*, Henrique Miranda2, Alejandro Gallo3, Andreas Irmler3, Tobias Schäfer3, Felix Hummel3, Manuel Engel2, Georg Kresse2,4, Matthias Scheffler1 et al.

Andreas Grüneis3,†

  • *Contact author: moerman@fhi-berlin.mpg.de
  • †Contact author: andreas.grueneis@tuwien.ac.at

Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems

Yueyang Zhang, Wei Wu, and Peifeng Su

The Journal of Chemical Physics 164 144106 (2026)

Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps

Chris E. Mohn, Helmer Fjellvåg, Ponniah Vajeeston, Martin Valldor, and Kristin Bergum

J. Chem. Theory Comput. 22 1321 (2026)

Low-Scaling GW Calculations of Quasi-Particle Energies for Extended Systems within the Numerical Atomic Orbital Framework

Min-Ye Zhang, Peize Lin, Rong Shi, and Xinguo Ren

J. Chem. Theory Comput. 22 5770 (2026)

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Zui Tao, Jonah B. Haber, and Jeffrey B. Neaton

J. Chem. Theory Comput. 22 588 (2026)

Explainable ensemble learning to predict anisotropic nanomaterial band gap using atomic-scale structural descriptors

Ziqi Wang and Kenry

Mater. Chem. Front. 9 3339 (2025)

Core-Ionized States and X-ray Photoelectron Spectra of Solids from Periodic Algebraic Diagrammatic Construction Theory

Abdelrahman M. Ahmed and Alexander Yu. Sokolov

J. Phys. Chem. A 129 7588 (2025)

QiankunNet-Solid/DMET: a generative neural network quantum state method for solid material simulations

Huan Ma, Lizhong Fu, Honghui Shang, and Jinlong Yang

Chin. Sci. Bull. 70 4015 (2025)

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