Theory of Nanostructured materials Facility

Jeff Neaton, Facility Director

Current Capabilities

Theory facility scientists have at their disposal a unique combination of expertise and a diverse set of theoretical and computational tools, which allow for world-class exploratory research and discovery, both internally and in support of Foundry User projects. Staff scientists are equally interested in training and collaborating with theorists and experimentalists, and in supporting the projects of experimental users of other Foundry facilities. Theory staff can work with Foundry users by providing training and guidance in the use of established software; collaborative support in the development of new computational tools; and expertise in modifying or tailoring existing computational and theoretical approaches to novel nanoscale applications. Current capabilities include:

First-principles methods for structural, electronic, and spin-dependent properties
Accurate electronic properties and spectroscopy via the GW approximation
UV/Vis optical spectroscopy of nanostructures via the Bethe-Salpeter Equation or time-dependent density functional theory
X-ray core-level spectroscopy of nanostructures from first principles
First-principles approaches to linear and nonlinear transport for studying the conductance and I-V characteristics of nanoscale electrical junctions
First-principles and empirical force-field methods for mechanical, dynamical, and morphological modeling

Computational Resources

In-house 432-processor Dell Linux cluster with Infiniband interconnect and 4TB parallel file system
In-house HP graphics workstations for data manipulation and visualization
Annual NERSC allocation

Theory of Nanostructured Materials
Facility Research Program

Overview

This Facility provides theoretical support to aid and complement experiments, guide the development of new principles, and predict new behavior and applications. The Facility makes use of a variety of computational software and methods, which simulate electronic ground and excited states from first principles using density functional theory, many-body Green's functions, or quantum Monte Carlo; and kinetic or dynamical processes from either ab initio or empirical force fields using molecular dynamics/mechanics, or Monte Carlo sampling. These methods are capable of exploring a variety of properties of nanoscale materials, including electronic, structural, and magnetic features; charge and thermal transport; spectroscopic and other excited-state phenomena; and transition states, fluctuations, and mechanical and dynamic behavior. Selected interest areas include nanoelectronics, nanomechanics, energy-related science, and new inorganic, soft, and hybrid nanomaterials.

A U.S. Department of Energy National Laboratory Operated by the University of California

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