A Computational Workflow for Designing Silicon Donor Qubits

TL;DR

This paper presents a multi-stage computational workflow combining quantum chemistry and electrostatic modeling to design and analyze silicon donor qubits, aiding experimental validation and device development.

Contribution

It introduces an integrated computational approach that captures atomistic details for silicon donor qubits, enhancing design accuracy and device verification.

Findings

Successfully models phosphorus dopants in silicon at an atomistic level

Provides a detailed operational model for quantum gates in silicon qubits

Supports verification of experimental quantum device designs

Abstract

Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early device designs and establishing expectations for operational performance. However, the complex integrated material systems required by quantum device designs are not captured by any single existing computational modeling method. We examine the development and analysis of a multi-staged computational workflow that can be used to design and characterize silicon donor qubit systems with modeling and simulation. Our approach integrates quantum computational chemistry calculations with electrostatic field solvers to perform detailed simulations of a phosphorus dopant in silicon. We show how atomistic details can be synthesized into an operational model for the logical gates that define quantum computation in this particular technology. The resulting computational workflow realizes a design tool for silicon donor qubits that can help verify and validate current and near-term experimental devices.