DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A computational workflow for designing silicon donor qubits

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 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. In conclusion, the resulting computational workflow realizes a design tool for silicon donor qubits that can help verify and validate current and near-term experimental devices.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2];  [2];  [2];  [2];  [1];  [2];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1326501
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nanotechnology
Additional Journal Information:
Journal Volume: 27; Journal Issue: 42; Journal ID: ISSN 0957-4484
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; qubit; quantum computing; modeling and simulation; silicon donors devices; computational workflow

Citation Formats

Humble, Travis S., Ericson, M. Nance, Jakowski, Jacek, Huang, Jingsong, Britton, Charles, Curtis, Franklin G., Dumitrescu, Eugene F., Mohiyaddin, Fahd A., and Sumpter, Bobby G. A computational workflow for designing silicon donor qubits. United States: N. p., 2016. Web. doi:10.1088/0957-4484/27/42/424002.
Humble, Travis S., Ericson, M. Nance, Jakowski, Jacek, Huang, Jingsong, Britton, Charles, Curtis, Franklin G., Dumitrescu, Eugene F., Mohiyaddin, Fahd A., & Sumpter, Bobby G. A computational workflow for designing silicon donor qubits. United States. https://doi.org/10.1088/0957-4484/27/42/424002
Humble, Travis S., Ericson, M. Nance, Jakowski, Jacek, Huang, Jingsong, Britton, Charles, Curtis, Franklin G., Dumitrescu, Eugene F., Mohiyaddin, Fahd A., and Sumpter, Bobby G. Mon . "A computational workflow for designing silicon donor qubits". United States. https://doi.org/10.1088/0957-4484/27/42/424002. https://www.osti.gov/servlets/purl/1326501.
@article{osti_1326501,
title = {A computational workflow for designing silicon donor qubits},
author = {Humble, Travis S. and Ericson, M. Nance and Jakowski, Jacek and Huang, Jingsong and Britton, Charles and Curtis, Franklin G. and Dumitrescu, Eugene F. and Mohiyaddin, Fahd A. and Sumpter, Bobby G.},
abstractNote = {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 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. In conclusion, the resulting computational workflow realizes a design tool for silicon donor qubits that can help verify and validate current and near-term experimental devices.},
doi = {10.1088/0957-4484/27/42/424002},
journal = {Nanotechnology},
number = 42,
volume = 27,
place = {United States},
year = {Mon Sep 19 00:00:00 EDT 2016},
month = {Mon Sep 19 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Designing a Large Scale Quantum Computer With Classical & Quantum Simulations
dissertation, January 2014


Quantum Computation and Quantum Information
book, January 2011


Quantum Computing for Computer Architects, Second Edition
journal, March 2011


Designing a Million-Qubit Quantum Computer Using a Resource Performance Simulator
journal, December 2015

  • Ahsan, Muhammad; Meter, Rodney Van; Kim, Jungsang
  • ACM Journal on Emerging Technologies in Computing Systems, Vol. 12, Issue 4
  • DOI: 10.1145/2830570

Realization of a scalable Shor algorithm
journal, March 2016


Demonstration of a small programmable quantum computer with atomic qubits
journal, August 2016


A single-atom electron spin qubit in silicon
journal, September 2012

  • Pla, Jarryd J.; Tan, Kuan Y.; Dehollain, Juan P.
  • Nature, Vol. 489, Issue 7417
  • DOI: 10.1038/nature11449

High-fidelity readout and control of a nuclear spin qubit in silicon
journal, April 2013

  • Pla, Jarryd J.; Tan, Kuan Y.; Dehollain, Juan P.
  • Nature, Vol. 496, Issue 7445
  • DOI: 10.1038/nature12011

Storing quantum information for 30 seconds in a nanoelectronic device
journal, October 2014

  • Muhonen, Juha T.; Dehollain, Juan P.; Laucht, Arne
  • Nature Nanotechnology, Vol. 9, Issue 12
  • DOI: 10.1038/nnano.2014.211

A surface code quantum computer in silicon
journal, October 2015

  • Hill, Charles D.; Peretz, Eldad; Hile, Samuel J.
  • Science Advances, Vol. 1, Issue 9
  • DOI: 10.1126/sciadv.1500707

A silicon-based surface code quantum computer
journal, February 2016

  • O’Gorman, Joe; Nickerson, Naomi H.; Ross, Philipp
  • npj Quantum Information, Vol. 2, Issue 1
  • DOI: 10.1038/npjqi.2015.19

Single donor electronics and quantum functionalities with advanced CMOS technology
journal, February 2016


Quantum computer aided design simulation and optimization of semiconductor quantum dots
journal, October 2013

  • Gao, X.; Nielsen, E.; Muller, R. P.
  • Journal of Applied Physics, Vol. 114, Issue 16
  • DOI: 10.1063/1.4825209

Efficient self-consistent quantum transport simulator for quantum devices
journal, April 2014

  • Gao, X.; Mamaluy, D.; Nielsen, E.
  • Journal of Applied Physics, Vol. 115, Issue 13
  • DOI: 10.1063/1.4870288

Silicon quantum electronics
journal, July 2013

  • Zwanenburg, Floris A.; Dzurak, Andrew S.; Morello, Andrea
  • Reviews of Modern Physics, Vol. 85, Issue 3
  • DOI: 10.1103/RevModPhys.85.961

A silicon-based nuclear spin quantum computer
journal, May 1998


Isotope engineering of silicon and diamond for quantum computing and sensing applications
journal, November 2014

  • Itoh, Kohei M.; Watanabe, Hideyuki
  • MRS Communications, Vol. 4, Issue 4
  • DOI: 10.1557/mrc.2014.32

Electron-spin-resonance transistors for quantum computing in silicon-germanium heterostructures
journal, June 2000


Global control and fast solid-state donor electron spin quantum computing
journal, July 2005


Two-dimensional architectures for donor-based quantum computing
journal, July 2006


Exchange coupling between silicon donors: The crucial role of the central cell and mass anisotropy
journal, June 2014


Single-shot readout of an electron spin in silicon
journal, September 2010

  • Morello, Andrea; Pla, Jarryd J.; Zwanenburg, Floris A.
  • Nature, Vol. 467, Issue 7316
  • DOI: 10.1038/nature09392

Robust Two-Qubit Gates for Donors in Silicon Controlled by Hyperfine Interactions
journal, June 2014


Electrically controlling single-spin qubits in a continuous microwave field
journal, April 2015

  • Laucht, Arne; Muhonen, Juha T.; Mohiyaddin, Fahd A.
  • Science Advances, Vol. 1, Issue 3
  • DOI: 10.1126/sciadv.1500022

Bell's inequality violation with spins in silicon
journal, November 2015

  • Dehollain, Juan P.; Simmons, Stephanie; Muhonen, Juha T.
  • Nature Nanotechnology, Vol. 11, Issue 3
  • DOI: 10.1038/nnano.2015.262

Exchange in Silicon-Based Quantum Computer Architecture
journal, December 2001


Single atom devices by ion implantation
journal, March 2015


A single-atom transistor
journal, February 2012

  • Fuechsle, Martin; Miwa, Jill A.; Mahapatra, Suddhasatta
  • Nature Nanotechnology, Vol. 7, Issue 4
  • DOI: 10.1038/nnano.2012.21

Spatially resolving valley quantum interference of a donor in silicon
journal, April 2014

  • Salfi, J.; Mol, J. A.; Rahman, R.
  • Nature Materials, Vol. 13, Issue 6
  • DOI: 10.1038/nmat3941

Noninvasive Spatial Metrology of Single-Atom Devices
journal, April 2013

  • Mohiyaddin, Fahd A.; Rahman, Rajib; Kalra, Rachpon
  • Nano Letters, Vol. 13, Issue 5
  • DOI: 10.1021/nl303863s

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part I: Models and Benchmarks
journal, September 2007


Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part II: Applications
journal, September 2007

  • Klimeck, G.; Ahmed, Ss.; Kharche, N.
  • IEEE Transactions on Electron Devices, Vol. 54, Issue 9
  • DOI: 10.1109/TED.2007.904877

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
journal, January 2009

  • Zheng, Guishan; Lundberg, Marcus; Jakowski, Jacek
  • International Journal of Quantum Chemistry, Vol. 109, Issue 9
  • DOI: 10.1002/qua.22002

High Precision Quantum Control of Single Donor Spins in Silicon
journal, July 2007


Orbital Stark effect and quantum confinement transition of donors in silicon
journal, October 2009


Multimillion Atom Simulations with Nemo3D
book, January 2009


Highly tunable exchange in donor qubits in silicon
journal, April 2016

  • Wang, Yu; Tankasala, Archana; Hollenberg, Lloyd C. L.
  • npj Quantum Information, Vol. 2, Issue 1
  • DOI: 10.1038/npjqi.2016.8

Hyperfine Structure of the Electron Spin Resonance of Phosphorus-Doped Si Nanocrystals
journal, October 2002


Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory
journal, June 2011

  • Autschbach, Jochen; Patchkovskii, Serguei; Pritchard, Ben
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 7
  • DOI: 10.1021/ct200143w

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
journal, January 2012

  • Aquino, Fredy; Pritchard, Ben; Autschbach, Jochen
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct2008507

Quantum Confinement in Phosphorus-Doped Silicon Nanocrystals
journal, January 2004


Donor hyperfine Stark shift and the role of central-cell corrections in tight-binding theory
journal, March 2015


Electric-field control and adiabatic evolution of shallow donor impurities in silicon
journal, February 2004


Chapter 5 - Quantum Chemistry: Propagation of Electronic Structure on a GPU
book, January 2011


Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics
book, January 2012


Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics
journal, May 2012

  • Jakowski, Jacek; Irle, Stephan; Sumpter, Bobby G.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 11
  • DOI: 10.1021/jz3004377

Time-dependent quantum dynamical simulations of C 2 condensation under extreme conditions
journal, January 2012

  • Jakowski, Jacek; Irle, Stephan; Morokuma, Keiji
  • Phys. Chem. Chem. Phys., Vol. 14, Issue 18
  • DOI: 10.1039/C1CP22035G