Theory of Nanostructured Materials

The Theory of Nanostructured Materials Facility at the Molecular Foundry is focused on expanding our understanding of materials and phenomena at the nanoscale. Our research connects the structural and dynamical properties of materials to their functions, such as information transport and storage, optoelectronic energy generation and sensing, molecular self-assembly, and gas separation and storage. We develop and employ a broad range of tools, including advanced electronic-structure theory, excited-state methods, model Hamiltonians, statistical mechanical models, enhanced-sampling and machine-learning algorithms, and materials analytics. This combination of approaches reveals how materials behave at the nanoscale, in pursuit of materials and devices that meet global energy and information needs.

Energy management in complex materials

Interactions at the nanoscale govern the interconversion between electronic, optical, magnetic, and phononic modes in complex materials. Employing leading-edge electronic structure methods, the atomic-level details of energy storage and transfer in these forms are explored. The insight gained enables fine-grained control over the types and rates of these processes in nanoscale electronics, light-harvesting, carbon capture, and thermoelectric applications.

Materials for quantum information management

Communication, decoherence, and entanglement in quantum information systems are explored by atomistic simulations of mechanisms responsible for these processes. These insights are used to correlate structure to qualities favorable to quantum information management, such as coherence and ease of selective entanglement formation. This will inform materials design strategies for realizing a growing set of electronic topologies, and harnessing them to protect the fidelity of quantum information.

Computational Spectroscopy

The response  of complex materials over the near IR to the X-ray spectral ranges can be predicted and interpreted through a combined first-principles electronic structure and molecular dynamics approach, revealing atomic-level details of charge, bonding and dynamics. XAS, Raman, nonlinear optical, and pump-probe simulations have revealed spectral features that are sensitive to dynamical degrees of freedom and local electronic structure, which guide the design of new experiments and materials for energy and information functionality.

Pattern formation at the nanoscale

We explore the self-assembly and self-organization of molecules and nanoparticles, whether passive, driven, or active, by combining quantum mechanically-derived interaction parameters with statistical mechanical modeling. This multiscale approach, carried out in collaboration with Foundry staff and users, allows us to explore equilibrium and nonequilibrium nanoscale materials made in the laboratory. Our overarching goal is to identify principles and design rules for the bottom-up control of matter at the molecular scale.