Related Basic Energy Sciences Project
Integrated Multiscale Modeling of Molecular Computing Devices
This project focuses on the following research areas:
- Quantum transport calculations of single molecules attached to metal
electrodes
- Atomistic and mesoscale simulations of molecular self-assembly with the aim
of achieving steered self-assembly via the control of macroscopic variables
(temperature, pressure, composition)
- Quantum transport calculations of self-assembled molecules, including
intermolecular interactions and current-induced atomic relaxations
- Extraction of relevant device parameters for the construction of compact and
scalable models for circuit and system modeling
- Bridging time and length scales between the different methodologies
Institutions Involved
- Vanderbilt - Peter Cummings (PI)
- Oak Ridge National Laboratory - Robert Harrison
- North Carolina State - Jerzy Bernholc
- University of Colorado - Gregory Beylkin
- Princeton University - Weinan E
- University of Michigan - Sharon Glotzer
- University of Tennessee - Tim Schulze
Principal Investigator
Peter Cummings
peter.cummings@vanderbilt.edu
Vanderbilt University
