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New Methodologies

A long-term goal of the Theory Facility is to develop computational tools for simulating nanoscale materials and devices from first principles. Our facility currently has three projects in this area, including the development of new density functionals including van der Waals interactions, development of classical potentials for inorganic materials, and benchmarking and development of a scattering-state approach for coherent electronic transport at finite bias.

Electronic transport of molecular nanostructures at finite bias voltage
Foundry Users: Wenchang Lu, Jerzy Bernholc, North Carolina State University

First-principles methods for spin-polarized transport in magnetic nanojunctions
Foundry Users: Lingzhu Kong, James R. Chelikowsky, University of Texas, Austin

Spin transport in nanoscale junctions, 2006-present
Foundry User: J. R. Chelikowsky, University of Texas at Austin

Theory of quantum transport in nanoscale and molecular devices, 2004-present
Foundry User: J. Bernholc, North Carolina State University

First-principles studies of electron transport with a GW approach, 2007-present
Collaborator: S. G. Louie, UC-Berkeley

Developing intuitive graphical interfaces for electronic structure codes, 2006-present
Collaborator: J. C. Grossman, COINS/UC-Berkeley