Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

T. Chiarotti, N. Marzari, and A. Ferretti

Phys. Rev. Research 4, 013242 (2022) DOI: 10.1103/PhysRevResearch.4.013242

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann

Front. Mater. 9:851458 (2022) DOI: 10.3389/fmats.2022.851458

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha

Phys. Rev. B 105, 165109 (2022) DOI: 10.1103/PhysRevB.105.165109

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari

Phys. Rev. Lett. 128, 167401 (2022) DOI: 10.1103/PhysRevLett.128.167401

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, and W. Wenzel

Advanced Energy Materials 12, 2102638 (2022) DOI: 10.1002/aenm.202102638

Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective

A. Marini, E. Perfetto, and G. Stefanucci

Journal of Electron Spectroscopy and Related Phenomena 257, 147189 (2022) DOI: 10.1016/j.elspec.2022.147189

Anomalous screening in narrow-gap carbon nanotubes

G. Sesti, D. Varsano, E. Molinari, and M. Rontani

Phys. Rev. B 105, 195404 (2022) DOI: 10.1103/PhysRevB.105.195404

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso

Phys. Rev. Materials 6, 064004 (2022) DOI: 10.1103/PhysRevMaterials.6.064004

Dynamic control of octahedral rotation in perovskites by defect engineering

J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda

Phys. Rev. B 105, 224112 (2022) DOI: 10.1103/PhysRevB.105.224112

Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms

S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti

J. Chem. Theory Comput. 2022, 18, 6, 3703–3717 (2022) DOI: 10.1021/acs.jctc.2c00048