A leading research group specializing in the quantum mechanical modeling of nanostructures and advanced materials.

The Quantum Devices Lab is a Theory & Modeling group focused on using quantum mechanical methods to understand and develop bio nano structures, 2D materials, nanowires, and oxides, with research spanning DNA and protein nano structures, quantum transport theory and algorithms, memory devices, and neuromorphic devices.

We use a variety of tools to model these structures. To find atomic coordinates, we use both Monte Carlo and classical & quantum molecular dynamics methods. To study electronic properties, we use both density functional theory and tight binding methods. To study electrical transport properties of nanostructures, we develop both algorithms and code based on non-equilibrium quantum approaches.

Directions of Focus

I. DNA and Protein Nanostructures

We are interested in understanding how to enhance the conductance of biomolecules (proteins and DNA) and build interesting heterostructures out of them.

Project Areas

Topological effects in peptides and DNA
Force field development for hybrid DNA structures
Electrical contacts to biomolecules
Device ideas
Use of machine learning to understand experimental conductance traces through molecular structures (see our Github code)

II. Theory and Algorithms

We work on the theory and algorithms involved in modeling the equations that govern quantum transport, with decoherence included. Our interest lies in both systems that are crystalline/periodic and those without an obvious underlying periodicity. We model decoherence both withing the context of a phonon both that interacts with the electrons and with a hierarchy of models using decoherence probes.

III. Memory Devices

We explore new concepts for memory devices such a DNA memory, and also explore emerging device ideas based on resistive memory and phase change memory. Our modeling methods to explore these topics range from ab initio molecular dynamics to kinetic monte carlo simulation to Green’s function methods to simple resistive networks.

IV. Neuromorphic devices and materials

We are trying to understand ion intercalation in two-dimensional materials. One of the goals of this effort is to investigate if we can build neuromorphic devices and control switching characteristics. We have just started two projects on this recently, working with a highly interdisciplinary team consisting of collaborators from material science, chemistry, device fabrication and circuits.