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Coupled Quantum Simulation Techniques for Studying Nanostructured Materials


EMSL Project ID
10909

Abstract

The objective of this project is to develop first principles computational techniques for the simulation of nanostructured materials.
In particular we are developing a coupled electronic structure technique which combines density functional theory (DFT) calculations with quantum Monte Carlo (QMC) calculations.
The project aims to combine the strengths of these two techniques, with state-of-the-art, linear scaling techniques to develop a simulation capability that is able to accurately predict the structural, electronic and optical properties of semiconductor nanomaterials.
These techniques will enable us to predict the properties of materials whose nanoscale building blocks contain hundreds of atoms and thousands of electrons.

Project Details

Project type
Exploratory Research
Start Date
2004-08-20
End Date
2005-12-15
Status
Closed

Team

Principal Investigator

Andrew Williamson
Institution
Lawrence Livermore National Laboratory