REU: ITR: Large Scale Quantum Mechanical Simulations of Nanomechanics (supplemental)

The goal of the NSF-ITR proposal titled "Large Scale Quantum Mechanical Simulations of Nanomechanics" (Proposal No. EIA-0221916) is to enable quantum mechanical simulations of thousands of atoms, allowing a realistic study of nanomechanics of nanotube systems. The PI, Menon, is a theorist involved with quantum mechanical simulations of fullerenes and nanotubes. He has developed and coded a state-of-the-art fully quantum mechanical generalized tight-binding molecular dynamics (GTBMD) method for carbon systems and successfully applied it to study various properties of fullerenes and nanotubes[8]. The GTBMD method is unique in that it makes explicit use of the nonorthogonality of the orbitals and, therefore, obtains excellent transferability between carbon clusters and solids. As a result, the method can be used to accurately predict new structures. The method also includes vibrational frequency analysis [8]. Presence of an imaginary frequency is a sign of instability. .