Computational Soft and Molecular Matter

Organization profile

Profile Information

The aim of the group is to simulate hybrid soft-nano materials and to model their electronic and dynamical properties.  The modeling based on the simulations includes the emergence of electronic properties when the system size varies, the long-scale assembly and dynamical relaxations and the coupling of both. The challenge is to combine and develop computational techniques adequate for this type of multi-scale systems.

The group is part of the Center of Excellence in Computational Nanosciences COMP.

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output

Generation of low-symmetry perovskite structures for ab initio computation

Xie, N., Zhang, J., Raza, S., Zhang, N., Chen, X. & Wang, D., 22 Jul 2020, In : Journal of Physics Condensed Matter. 32, 31, 10 p., 315901.

Research output: Contribution to journalArticleScientificpeer-review

  • Ewald summation for ferroelectric perovksites with charges and dipoles

    Wang, D., Liu, J., Zhang, J., Raza, S., Chen, X. & Jia, C. L., 1 May 2019, In : Computational Materials Science. 162, p. 314-321 8 p.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  • 3 Citations (Scopus)

    Large-Z limit in atoms and solids from first principles

    Lehtomäki, J. & Lopez-Acevedo, O., 28 Dec 2019, In : Journal of Chemical Physics. 151, 24, p. 1-8 8 p., 244101.

    Research output: Contribution to journalArticleScientificpeer-review

  • Activities

    • 1 Hosting a visitor

    Xioami Guo

    Xi Chen (Host), Patrick Rinke (Host)
    25 Nov 201925 Apr 2020

    Activity: Hosting a visitor typesHosting a visitor