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	Explicit demonstration of the equivalence between DFT+<em>U</em> and the Hartree-Fock limit of DFT+ DMFT Carta, A., Timrov, I., Mlkvik, P., Hampel, A., & Ederer, C. (2025). Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+ DMFT. Physical Review Research, 7(1), 013289 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013289 Detailed Record Published Version
	First-principles electron-phonon interactions and polarons in the parent cuprate La<sub>2</sub>CuO<sub>4</sub> Chang, B. K., Timrov, I., Park, J., Zhou, J. J., Marzari, N., & Bernardi, M. (2025). First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄. Physical Review Research, 7(1), L012073 (7 pp.). https://doi.org/10.1103/PhysRevResearch.7.L012073 Detailed Record Published Version
	Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities Horak, J., Sidler, D., Schnappinger, T., Huang, W. M., Ruggenthaler, M., & Rubio, A. (2025). Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities. Physical Review Research, 7(1), 013242 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013242 Detailed Record Published Version
	Incorporation mechanism of Tc(IV) in magnetite revealed by EXAFS measurements and ab initio simulations Katheras, A. S., Krack, M., Zimmermann, T., Scheinost, A. C., & Churakov, S. V. (2025). Incorporation mechanism of Tc(IV) in magnetite revealed by EXAFS measurements and ab initio simulations. Journal of Physical Chemistry C, 129(12), 5921-5930. https://doi.org/10.1021/acs.jpcc.5c00357 Detailed Record Published Version
	Spin excitations of high spin iron(II) in metal–organic chains on metal and superconductor Liu, J. C., Li, C., Chahib, O., Wang, X., Rothenbühler, S., Häner, R., … Pawlak, R. (2025). Spin excitations of high spin iron(II) in metal–organic chains on metal and superconductor. Advanced Science, 12(7), 2412351 (7 pp.). https://doi.org/10.1002/advs.202412351 Detailed Record Published Version
	Automated computational workflows for muon spin spectroscopy Onuorah, I. J., Bonacci, M., Isah, M. M., Mazzani, M., De Renzi, R., Pizzi, G., & Bonfà, P. (2025). Automated computational workflows for muon spin spectroscopy. Digital Discovery, 4(2), 523-538. https://doi.org/10.1039/d4dd00314d Detailed Record Published Version
	A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn<sub>2</sub>Se<sub>4</sub> Serra, M., Antonatos, N., Lajaunie, L., Albero, J., Garcia, H., Weng, M., … Sofer, Z. (2025). A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn₂Se₄. Journal of Materials Chemistry C, 13(10), 5356-5369. https://doi.org/10.1039/d4tc04380d Detailed Record Published Version
	Machine learning Hubbard parameters with equivariant neural networks Uhrin, M., Zadoks, A., Binci, L., Marzari, N., & Timrov, I. (2025). Machine learning Hubbard parameters with equivariant neural networks. npj Computational Materials, 11(1), 19 (10 pp.). https://doi.org/10.1038/s41524-024-01501-5 Detailed Record Published Version
	Manipulating the symmetry of photon-dressed electronic states Bao, C., Schüler, M., Xiao, T., Wang, F., Zhong, H., Lin, T., … Zhou, S. (2024). Manipulating the symmetry of photon-dressed electronic states. Nature Communications, 15(1), 10535 (10 pp.). https://doi.org/10.1038/s41467-024-54760-7 Detailed Record Published Version
	Automated all-functionals infrared and Raman spectra Bastonero, L., & Marzari, N. (2024). Automated all-functionals infrared and Raman spectra. npj Computational Materials, 10(1), 55 (12 pp.). https://doi.org/10.1038/s41524-024-01236-3 Detailed Record Published Version
	Berry curvature signatures in chiroptical excitonic transitions Beaulieu, S., Dong, S., Christiansson, V., Werner, P., Pincelli, T., Ziegler, J. D., … Schüler, M. (2024). Berry curvature signatures in chiroptical excitonic transitions. Science Advances, 10(26), eadk3897 (9 pp.). https://doi.org/10.1126/sciadv.adk3897 Detailed Record Published Version
	Roadmap on methods and software for electronic structure based simulations in chemistry and materials Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., … Windus, T. (2024). Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure, 6(4), 042501 (60 pp.). https://doi.org/10.1088/2516-1075/ad48ec Detailed Record Published Version
	Magnetostriction-driven muon localization in an antiferromagnetic oxide Bonfà, P., Onuorah, I. J., Lang, F., Timrov, I., Monacelli, L., Wang, C., … De Renzi, R. (2024). Magnetostriction-driven muon localization in an antiferromagnetic oxide. Physical Review Letters, 132(4), 046701 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.046701 Detailed Record Published Version
	How to verify the precision of density-functional-theory implementations via reproducible and universal workflows Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., … Pizzi, G. (2024). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6, 45-58. https://doi.org/10.1038/s42254-023-00655-3 Detailed Record Published Version Accepted Version
	Tilted-plane structure of the energy of finite quantum systems Burgess, A. C., Linscott, E., & O'Regan, D. D. (2024). Tilted-plane structure of the energy of finite quantum systems. Physical Review Letters, 133(2), 026404 (6 pp.). https://doi.org/10.1103/PhysRevLett.133.026404 Detailed Record Published Version
	The relevance of degenerate states in chiral polaritonics Bustamante, C. M., Sidler, D., Ruggenthaler, M., & Rubio, Á. (2024). The relevance of degenerate states in chiral polaritonics. Journal of Chemical Physics, 161(24), 244101 (9 pp.). https://doi.org/10.1063/5.0235935 Detailed Record Published Version
	Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals Chiarotti, T., Ferretti, A., & Marzari, N. (2024). Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals. Physical Review Research, 6(3), L032023 (7 pp.). https://doi.org/10.1103/PhysRevResearch.6.L032023 Detailed Record Published Version
	Searching for the thinnest metallic wire Cignarella, C., Campi, D., & Marzari, N. (2024). Searching for the thinnest metallic wire. ACS Nano, 18(25), 16101-16112. https://doi.org/10.1021/acsnano.3c12802 Detailed Record Published Version
	Jupyter widgets and extensions for education and research in computational physics and chemistry Du, D., Baird, T. J., Eimre, K., Bonella, S., & Pizzi, G. (2024). Jupyter widgets and extensions for education and research in computational physics and chemistry. Computer Physics Communications, 305, 109353 (11 pp.). https://doi.org/10.1016/j.cpc.2024.109353 Detailed Record Published Version
	Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Evans, M. L., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., … Armiento, R. (2024). Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3(8), 1509-1533. https://doi.org/10.1039/d4dd00039k Detailed Record Published Version