Tools for Modeling&Simulation of Molecular and Nanoelectronics Devices

ABSTRACT: We will develop new multiscale methods that combine atomic-scale modeling of the active part of nano-sized electronic devices with continuum models of the surrounding passive parts. The methods will be based on highly parallel algorithms to allow for simulations of realistic device structures. The developed methods will be integrated into a new multiscale simulation module to the ATK package from the company QuantumWise. The new module will be made freely available to DOD groups. The simulation package will be validated by a consortium of leading nanoscale device simulation groups in academia and industry, and used to address important problems in nano-science and semiconductor research and development. BENEFIT: Atherton Quantum Insight (AQI) is an eight year old company that focuses on the commercialization of new technologies. AQI has a very deep relationship with the Danish firm QuantumWise (QW). The two have worked together since formation of QW in the fall of 2008. AQI is the sole representative of QW in the United States and at the time of this writing, AQI has been responsible for bringing in over half of QW"s total revenue for fiscal year 2010. Likewise, QuantumWise is currently AQI"s most significant customer. The proposed project will develop a software module that will be integrated into QuantumWise"s ATK package as mentioned above. ATK is the only commercial simulation product with the capability of modeling electronic structure and electron transport at the nano scale. ATK is currently used by corporations, such as Lockheed and the world"s largest chip company, government labs such as NRL, NIST, Argonne, and universities such as Stanford and Cornell. By building on top of this commercially successful platform, we are ensuring an immediate and simple path to commercialization of the technology that will result from this project. Although the use of computer modeling of nano and molecular scale structures has been growing for decades, the acceptance of the technology has been limited by a number of factors. Most dominantly among these is the limitation on the size of the system that can be simulated. To usefully simulate at the nano scale, one must use quantum accurate methods, but these are very computationally expensive. If a researcher is interested in a nano device, say a transistor, they can only simulate a portion of the device with quantum accuracy. The project that we are proposing will address this limitation on two fronts as mentioned in the abstract. First it will increase the capacity of quantum-accurate simulations by incorporating state-of-the-art research from academia. Secondly it will allow the simulations of devices larger than what can be handled strictly with quantum-accurate models by using a multiscale approach where areas outside the active region are modeled with non-quantum codes. It is clear that a significant increase in the size of systems that can be handled by a simulation package will be of great commercial value. We anticipate if such capability is released as commercial quality module that works with an established software platform, such as ATK, that it will have immediate and strong appeal to end users.