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.

  • Cignarella C, Campi D, Marzari N
    Searching for the thinnest metallic wire
    ACS Nano. 2024. 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
  • Sidler D, Schnappinger T, Obzhirov A, Ruggenthaler M, Kowalewski M, Rubio A
    Unraveling a cavity-induced molecular polarization mechanism from collective vibrational strong coupling
    Journal of Physical Chemistry Letters. 2024; 15(19): 5208-5214. https://doi.org/10.1021/acs.jpclett.4c00913
    DORA PSI
  • Kraus P, Bainglass E, Ramirez FF, Svaluto-Ferro E, Ercole L, Kunz B, et al.
    A bridge between trust and control: computational workflows meet automated battery cycling
    Journal of Materials Chemistry A. 2024; 12(18): 10773-10783. https://doi.org/10.1039/d3ta06889g
    DORA PSI