How will quantum computers provide an industrially relevant
computational advantage in quantum chemistry?
- URL: http://arxiv.org/abs/2009.12472v1
- Date: Fri, 25 Sep 2020 23:21:16 GMT
- Title: How will quantum computers provide an industrially relevant
computational advantage in quantum chemistry?
- Authors: V.E. Elfving, B.W. Broer, M. Webber, J. Gavartin, M.D. Halls, K. P.
Lorton, A. Bochevarov
- Abstract summary: We go over subtle complications of quantum chemical research that tend to be overlooked in discussions involving quantum computers.
We estimate quantum computer resources that will be required for performing calculations on quantum computers with chemical accuracy for several types of molecules.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Numerous reports claim that quantum advantage, which should emerge as a
direct consequence of the advent of quantum computers, will herald a new era of
chemical research because it will enable scientists to perform the kinds of
quantum chemical simulations that have not been possible before. Such
simulations on quantum computers, promising a significantly greater accuracy
and speed, are projected to exert a great impact on the way we can probe
reality, predict the outcomes of chemical experiments, and even drive design of
drugs, catalysts, and materials. In this work we review the current status of
quantum hardware and algorithm theory and examine whether such popular claims
about quantum advantage are really going to be transformative. We go over
subtle complications of quantum chemical research that tend to be overlooked in
discussions involving quantum computers. We estimate quantum computer resources
that will be required for performing calculations on quantum computers with
chemical accuracy for several types of molecules. In particular, we directly
compare the resources and timings associated with classical and quantum
computers for the molecules H$_2$ for increasing basis set sizes, and Cr$_2$
for a variety of complete active spaces (CAS) within the scope of the CASCI and
CASSCF methods. The results obtained for the chromium dimer enable us to
estimate the size of the active space at which computations of non-dynamic
correlation on a quantum computer should take less time than analogous
computations on a classical computer. Using this result, we speculate on the
types of chemical applications for which the use of quantum computers would be
both beneficial and relevant to industrial applications in the short term.
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