arXiv Analytics

Sign in

arXiv:1312.2579 [quant-ph]AbstractReferencesReviewsResources

Quantum Algorithms for Quantum Chemistry based on the sparsity of the CI-matrix

Borzu Toloui, Peter J. Love

Published 2013-12-09, updated 2013-12-15Version 2

Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure Hamiltonian - necessitating qubit requirements that scale linearly with the number of orbitals. The scaling of the number of gates for such methods, while polynomial, presents some serious experimental challenges. However, because the number of electrons is a good quantum number for the electronic structure problem it is unnecessary to store the full Fock space of the orbitals. Representation of the wave function in a basis of Slater determinants for fixed electron number suffices. However, to date techniques for the quantum simulation of the Hamiltonian represented in this basis - the CI-matrix - have been lacking. We show how to apply techniques developed for the simulation of sparse Hamiltonians to the CI-matrix. We prove a number of results exploiting the structure of the CI-matrix, arising from the Slater rules which define it, to improve the application of sparse Hamiltonian simulation techniques in this case. We show that it is possible to use the minimal number of qubits to represent the wavefunction, and that these methods can offer improved scaling in the number of gates required in the limit of fixed electron number and increasing basis set size relevant for high-accuracy calculations. We hope these results open the door to further investigation of sparse Hamiltonian simulation techniques in the context of the quantum simulation of quantum chemistry.

Comments: Discussion of scaling in text corrected. Typos fixed. Complete proof provided in appendix for graph coloring method
Categories: quant-ph
Related articles: Most relevant | Search more
arXiv:1203.2603 [quant-ph] (Published 2012-03-12)
Span programs and quantum algorithms for st-connectivity and claw detection
arXiv:0906.1811 [quant-ph] (Published 2009-06-09, updated 2009-07-29)
Quantum algorithms know in advance 50% of the solution they will find in the future
arXiv:0809.2307 [quant-ph] (Published 2008-09-13)
Quantum Computation Beyond the Circuit Model