The Laboratory for Materials Simulations develops the theory, algorithms, software and data required for the study of advanced materials at PSI.
Lab News & Scientific Highlights
Publications
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Yen Y, Krieger JA, Yao M, Robredo I, Manna K, Yang Q, et al.
Controllable orbital angular momentum monopoles in chiral topological semimetals
Nature Physics. 2024. https://doi.org/10.1038/s41567-024-02655-1
DORA PSI -
Pazhedath A, Bastonero L, Marzari N, Simoncelli M
First-principles characterization of thermal conductivity in LaPO4 -based alloys
Physical Review Applied. 2024; 22(2): 024064 (21 pp.). https://doi.org/10.1103/PhysRevApplied.22.024064
DORA PSI -
Du D, Baird TJ, Eimre K, Bonella S, Pizzi G
Jupyter widgets and extensions for education and research in computational physics and chemistry
Computer Physics Communications. 2024; 305: 109353 (11 pp.). https://doi.org/10.1016/j.cpc.2024.109353
DORA PSI -
Liu X, Erbas B, Conde-Rubio A, Rivano N, Wang Z, Jiang J, et al.
Deterministic grayscale nanotopography to engineer mobilities in strained MoS2 FETs
Nature Communications. 2024; 15(1): 6934 (12 pp.). https://doi.org/10.1038/s41467-024-51165-4
DORA PSI -
Ferretti A, Chiarotti T, Marzari N
Green's function embedding using sum-over-pole representations
Physical Review B. 2024; 110(4): 045149 (11 pp.). https://doi.org/10.1103/PhysRevB.110.045149
DORA PSI