Theory of Nanostructured Materials Facility
Capabilities
Theory and simulation are of central importance to the Molecular Foundry, supporting and benefiting from inter-Facility collaborations and a strong User program. The Facility makes use of a variety of computational software and theoretical methods, which are used to 1) simulate electronic ground- and excited states from first principles using density functional theory, many-body Green's functions, or quantum Monte Carlo; 2) calculate kinetic or dynamical processes from ab initio- or empirical force fields using molecular dynamics or Monte Carlo techniques; and 3) explore the dynamics and thermodynamics of mesoscale ‘assemblies’ of nanostructured materials using coarse-grained models and a variety of simulation approaches. Through our suite of methods we explore a variety of nanoscale material properties over a broad range of length- and time-scales, including electronic, structural, and magnetic features; charge and thermal transport effects; spectroscopic and other excited-state phenomena; transition states, fluctuations, mechanical and dynamical properties; and emergent behavior, including the dynamics and thermodynamics of self-organizing nanostuctured materials. In addition, several projects aim to develop new computational methods. Examples of current Theory Facility work include:
- the development of efficient methods for accurate prediction of optical and X-ray spectroscopy of nanostructures; and
- the testing and improvement of new methods for calculating charge transport in molecular junctions at finite bias voltages, accounting for electron correlation effects.
- the study of complex dynamical pathways through which soft matter components self-assemble into nanostructured materials.
