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Atomistic Modeling of Electronic Distortions and Decoherence in Materials for Quantum Computers—Beyond Adiabatic Approximation


Material Measurement Laboratory, Applied Chemicals and Materials Division

RO# Location
50.64.72.B8349 Boulder, CO

Please note: This Agency only participates in the February and August reviews.


Name E-mail Phone
Tewary, Vinod K. 303.497.5753


The next “quantum” jump in the efficiency of computers and other data processing devices is expected to come with the advent of quantum computers. This explains the strong topical interest in research on quantum computers in the US, as well as abroad. Choice of suitable materials is obviously crucial for the development of quantum computers, for which several material systems have been proposed in the literature. Our main interest in this project is in developing predictive, as well as interpretative mathematical models for the metrology of materials for quantum computers. One factor that will dictate the choice of a material is the stability of the qubits and quantum coherence that can degrade due to distortion of electron wave functions. Hence, a study of decoherence is extremely important for improving the reliability, integrity, performance, and lifetime of quantum computers. Electronic distortion and decoherence may be caused by static processes like elastostatic strains, as well as time dependent processes such as those involving phonons, ionic diffusion, radiation damage etc. A reliable mathematical model of these processes must account for the coupling between electrons and ions without making the conventional adiabatic approximation. Further, the model must be multiscale in length, as well as in time. Over the last several years we have developed powerful methods for calculation of multiscale Green’s functions for a variety of material systems. In this project we will generalize and substantially extend these methods to include the electron-ion coupling and apply them to different material systems for quantum computers. Both 3D and 2D materials systems are of interest. Two examples of such systems are diamond with nitrogen - vacancy pairs and layered hybrid structures of new 2D materials beyond graphene such as silicene, phosphene, and TMD (transition metal dichalcogenides) with discontinuities such as quantum dots, antidots, or inclusions. In 2D systems, the material issues are qualitatively different. This is because of the logarithmic behavior of the response function for 2D materials and their unusual electronic band structure, which makes them particularly interesting and challenging. The coupling between electrons and ions is also important for modeling solid-state energy conversion devices as their efficiency may be degraded due to distortions in the electron wave functions. Therefore, this work will also be relevant for modeling solid-state energy conversion devices, which is another area of strong topical interest.


Atomistic modeling; Decoherence; Materials for quantum computers; Electron-ion coupling; Multiscale Green’s functions; New 2D materials; Silicene; Phosphorene; Transition metal Dichalogenides; Quantum computers; Quantum dots;


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants
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