Laboratory for Materials Simulations (LMS)

LMS banner by Leonid Kahle and Nicola Marzari
©Leonid Kahle and Nicola Marzari

The Laboratory for Materials Simulations develops the theory, algorithms, software and data required for the study of advanced materials at PSI.

More about us
OPTIMADE logo
•Future Technologies

International collaboration lays the foundation for future AI for materials via the OPTIMADE standard

Materials research
Data Science

Artificial intelligence (AI) is accelerating the development of new materials. A prerequisite for AI in materials research is large-scale use and exchange of data on materials, which is facilitated by a broad international standard. A major international collaboration including researchers from the LMS laboratory now presents an extended version of the OPTIMADE standard.

Read more
More News & Highlights
More Events
  • Beaulieu S, Dong S, Christiansson V, Werner P, Pincelli T, Ziegler JD, et al.
    Berry curvature signatures in chiroptical excitonic transitions
    Science Advances. 2024; 10(26): eadk3897 (9 pp.). https://doi.org/10.1126/sciadv.adk3897
    DORA PSI
  • Rivano N, Marzari N, Sohier T
    Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions
    Physical Review B. 2024; 109(24): 245426 (13 pp.). https://doi.org/10.1103/PhysRevB.109.245426
    DORA PSI
  • Cignarella C, Campi D, Marzari N
    Searching for the thinnest metallic wire
    ACS Nano. 2024; 18(25): 16101-16112. https://doi.org/10.1021/acsnano.3c12802
    DORA PSI
  • Katzbaer RR, Gelin S, Theibault MJ, Khan MM, Chandler C, Colonna N, et al.
    Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides
    Journal of Physical Chemistry C. 2024; 128(22): 8874-8882. https://doi.org/10.1021/acs.jpcc.4c00341
    DORA PSI
  • Ingall JE, Linscott E, Colonna N, Page AJ, Keast VJ
    Accurate and efficient computation of the fundamental bandgap of the vacancy-ordered double perovskite Cs2TiBr6
    Journal of Physical Chemistry C. 2024; 128(22): 9217-9228. https://doi.org/10.1021/acs.jpcc.3c07957
    DORA PSI
More Publications