Title: Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms

Abstract

Abstract Quantum chemistry is a key application area for noisy‐intermediate scale quantum (NISQ) devices, and therefore serves as an important benchmark for current and future quantum computer performance. Previous benchmarks in this field have focused on variational methods for computing ground and excited states of various molecules, including a benchmarking suite focused on the performance of computing ground states for alkali‐hydrides under an array of error mitigation methods. State‐of‐the‐art methods to reach chemical accuracy in hybrid quantum‐classical electronic structure calculations of alkali hydride molecules on NISQ devices from IBM are outlined here. It is demonstrated how to extend the reach of variational eigensolvers with symmetry preserving Ansätze. Next, it is outlined how to use quantum imaginary time evolution and Lanczos as a complementary method to variational techniques, highlighting the advantages of each approach. Finally, a new error mitigation method is demonstrated which uses systematic error cancellation via hidden inverse gate constructions, improving the performance of typical variational algorithms. These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power ofmore » NISQ devices grows.« less

Authors:

Yeter‐Aydeniz, Kübra  ^[1];

• Search DOE PAGES for author "Yeter‐Aydeniz, Kübra"
• Search DOE PAGES for ORCID "0000-0002-2913-3136"

Gard, Bryan T. ^[2]; Jakowski, Jacek  ^[1];

• Search DOE PAGES for author "Jakowski, Jacek"
• Search DOE PAGES for ORCID "0000-0003-4906-3574"

Majumder, Swarnadeep ^[3]; Barron, George S. ^[2]; Siopsis, George ^[4]; Humble, Travis S.  ^[1];

• Search DOE PAGES for author "Humble, Travis S."
• Search DOE PAGES for ORCID "0000-0002-9449-0498"

Pooser, Raphael C.  ^[1]

• Search DOE PAGES for author "Pooser, Raphael C."
• Search DOE PAGES for ORCID "0000-0002-2922-453X"

---

+ Show Author Affiliations

1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
3. Duke Univ., Durham, NC (United States)
4. Univ. of Tennessee, Knoxville, TN (United States)

Publication Date:

Fri May 07 00:00:00 EDT 2021

Research Org.:

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:

USDOE Office of Science (SC); National Science Foundation (NSF); US Army Research Office (ARO)

OSTI Identifier:

1809982

Alternate Identifier(s):

OSTI ID: 1782294

Grant/Contract Number:  

AC05-00OR22725; SC0019294; SC0019318; SC0019199; DMR-1747426; OMA-1937008; W911NF-19-1-0397; DE‐SC0019294; ERKJ332

Resource Type:

Accepted Manuscript

Journal Name:

Advanced Quantum Technologies

Additional Journal Information:

Journal Volume: 4; Journal Issue: 7; Journal ID: ISSN 2511-9044

Publisher:

Wiley

Country of Publication:

United States

Language:

English

Subject:

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; quantum benchmarks; quantum chemistry; quantum computing; quantum imaginary time evolution; variational algorithms