General Lab Information

Theory and Computation

  • Theory and Computation Group at Brookhaven's Center for Functional Nanomaterials

    December 5, 2016

    Group leader Mark Hybertsen explains that his group works in collaboration with experimental colleagues to identify structures with particular functional capabilities.

Advances in theory, computational algorithms and hardware have enabled unprecedented opportunities for fundamental understanding of the structure and functional characteristics of materials and to meet the data challenge posed by advanced facilities. The CFN Theory and Computation Group supports an open community of staff, partners and users where theory interacts vigorously with experiment to achieve fundamental advances in nanoscience. The members of the group have a scope of technical expertise that enables us to engage with various physical questions and data challenges across the CFN strategic themes: Nanomaterials synthesis by assembly, platforms for accelerated materials discovery, and interrogation of nanomaterials in situ and operando. Theory-led research projects and collaborative research projects with experimental colleagues develop and utilize leading tools to provide new physical insight. Exemplary research areas include:

  • We collaborate with CFN, Photon Sciences, Chemistry, and Computational Science Initiative (CSI) colleagues to develop data analysis methodologies aiming to optimize facility operation and enable research with the highest scientific impact. In particular, we have focused on methods to extract the local structure information that is implicit in X-ray absorption spectra measured for core-level excitation energies of specific atomic species.
  • We utilize our well-established expertise in electronic structure theory, including Density Functional Theory (DFT) based approaches, to tackle structure-function relationships for exemplary materials in catalysis and energy storage. We seek opportunities to uncover fundamental principles in theory driven research and to provide essential insight into systems being probed by in situ and operando experiments.
  • In close collaboration with experiment, our pioneering research in driven materials includes developing new concepts for directed self-assembly, investigating assembly pathways through simulations, and identifying key factors, entropically and thermally, that control assembly.