|
Quantum mechanical phenomena such as tunneling, coherence, and dephasing have been significant in the construction of modern computational devices based on semiconductors and transistors. The advent of these technologies has expanded the capabilities of science and mathematics as, for instance, in quantum electronic structure theory, which has provided robust and powerful modeling schemes that have reshaped the practice of chemistry. With these advances, computational prediction and interpretation of experiments has become a symbiotic relation between science and technology.
Current semiconductor-based computer processors are rapidly approaching some physical limits of optimizability. As smaller and faster devices appear, the semiconductors fail to exhibit their bulk properties and the Joule heating loss in the circuits becomes severe. Facing increasing computational demand, the next challenge is then engineering novel computational architectures, which are likely to be on the nanometer, or smaller, scale. At this size, inherent quantum effects are introduced, whose understanding might illuminate nonclassical, computationally-attractive behavior. For instance, one can imagine a molecule with tunable logic functionality or a dynamic junction that adapts to its input by changing its chemistry. Extrapolating from quantum chemistry, only several electrons or other stimuli of low energy might be required to produce these effects, as opposed to the multitude of electrons and high power levels needed in current devices. Regardless of the applied impetus and corresponding mechanism, it is clear that advances in single-molecule quantum dynamics can lead to the construction of novel computational devices. Using high-performance computational modeling techniques to understand and predict these phenomena might allow chemistry to improve computer architecture and enhance the way information is processed, further demonstrating that development of new computational technologies is a fruitful challenge leading to important advances in fundamental physical science.
M. G. Reuter, "Closed-Form Green Functions, Surface Effects, and the Importance of Dimensionality in Tight-Binding Metals," J. Chem. Phys. 133, 034703 (2010).
M. G. Reuter, M. A. Ratner, T. Seideman, "A Fast Method for Solving Both the Time-Dependent Schrödinger Equation in Angular Coordinates and its Associated 'm-mixing' Problem," J. Chem. Phys. 131, 094108 (2009).
A. M. Spokoyny, M. G. Reuter, C. L. Stern, M. A. Ratner, T. Seideman, C. A. Mirkin, "Carborane-Based Pincers: Synthesis and Structure Reactivity of SeBSe and SBS Pd(II) Complexes," J. Am. Chem. Soc. 131, 9482 (2009).
M. G. Reuter, T. Hansen, T. Seideman, M. A. Ratner, "Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies," J. Phys. Chem. A 113, 4665-4676 (2009).
M. G. Reuter, M. Sukharev, T. Seideman, "Laser Field Alignment of Organic Molecules on Semiconductor Surfaces: Toward Ultrafast Molecular Switches," Phys. Rev. Lett., 101 208303 (2008).
M. G. Reuter, C. M. Taylor, "Using simple fluid wetting as a model for cell spreading," Workshop Proceedings From Computational Biophysics to Systems Biology 2006, Forschungszentrum Julich (July 2006).
|
