Scientific Projects

Quasiparticle Self-Consistent GW method
People: Takao Kotani, Mark van Schilfgaarde
What: A new approach that dramatically improves on the the standard LDA-based GW approximation, implemented in an all-electron framework. See here for detailed formalism and justification.

Dynamical Spin susceptibility and exchange interactions
People: Mark van Schilfgaarde, Takao Kotani
What: First principles approaches to calculate spin waves and magnetic exchange interactions, and spin dynamics in a wide variety of materials systems, particularly dilute magnetic semiconductors

Method Development

Non-equilibrium Green's Functions and Lippmann-Schwinger Wave Function Approaches
People: David Ferry, Stephen Goodnick, Richard Akis
What: Quantum mechanical transport theory
Applications: Nanoelectronics, including semiconductors and molecules

Density functional theory
Who: Mark van Schilfgaarde, Otto Sankey, David Ferry
What: Treatment of interacting electrons, first principles calculations of materials and molecules
Applications: Too numerous to list!

Quantum Monte Carlo
Who: John Shumway and Kevin Schmidt
What: Stochastic methods to sample exact proproperties of quantum mechanical systems.
Applications: Highly-correlated electrons (quantum dots and wires), helium nanodroplets, nuclear physics

Ensemble Monte Carlo Transport Methods
Who: David Ferry, Stephen Goodnick, Dragica Vasileska
What: Semi-classical and Wigner-function based transport models, incorporating many-body corrections and molecular dynamics for the latter
Applications: transport in semiconductor devices