General Lab Information

banner background

Theory and Computation

Developing methods to predict material behaviors at the nanoscale

Emerging scientific frontiers and experimental capabilities, improved theoretical methods, and advanced computer hardware and software are creating new opportunities for theory and computation to drive discovery. Through our research program in theory and computation, we employ and develop theory, simulation, machine learning, and high-performance computing approaches to understand and predict structure-property relationships and the physical processes controlling material behaviors at the nanoscale. In theory-led investigations and in collaboration with experimental colleagues, we build physical understanding at both the atomic scale and through coarse-grained models. With our diverse expertise in electronic structure theory, quantum chemistry, soft-matter physics, and data science, we engage in research and support facility development across CFN strategic themes:in situ and operando experimentation, accelerated nanomaterials discovery, and nanomaterial synthesis by assembly.

Associated Group Facilities


CFN Computer Cluster

Flexible computational infrastructure, software tools and theoretical consultation are provided to support modeling and understanding of the structure and properties of nanostructured materials. CFN staff members have research expertise in areas that include nanoscale structure formation and assembly processes, bonding and atomic-scale structure, electron transport, optical and electronic excitations in nanomaterials, and homogeneous and inhomogeneous catalysis. Each user project will be guided by one of the staff scientists with appropriate expertise. Engagement with staff scientists will follow the needs of the user project, ranging from support for independent computations by the user team to expert consultation or collaboration with the user team as appropriate.

CFN Computer Cluster Wiki

Theory and Computation Staff