Quantum mechanical calculation of QCA molecule properties

Summary form only given.Current computer architecture based on integrated silicon CMOS technology is rapidly approaching fundamental limits of scalability, primarily as a result of energy dissipation considerations. In the search for a new paradigm to achieve speeds and densities well beyond the foreseen limits of CMOS, a new model of device design using charge state and Coulomb interaction for information storage and propagation has been proposed. This paradigm of computation, based on Quantum Cellular Automata (QCA), provides a natural approach to the design of molecules that can encode and propagate binary information in their charge configurations. We investigate the properties of potential QCA molecules, using quantum mechanical calculations in the local density approximation. Specifically, the switching of a two-state cell with an appropriate driver charge is shown. Calculations of experimentally accessible molecular properties are investigated, and further details of molecular cell bistability are explored.