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Efficient Quantum Computation of Molecular Forces and Other Energy Gradients

Thomas E O'Brien
Michael Streif
Raffaele Santagati
Yuan Su
William J. Huggins
Joshua Goings
Nikolaj Moll
Elica Kyoseva
Matthias Degroote
Christofer Tautermann
Joonho Lee
Dominic Berry
Nathan Wiebe
Physical Review Research, vol. 4 (2022), pp. 043210


While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular properties can be expressed an energy derivative, including molecular forces, which are essential for applications such as molecular dynamics simulations. Here, we introduce new quantum algorithms for computing molecular energy derivatives with significantly lower complexity than prior methods. Under cost models appropriate for noisy-intermediate scale quantum devices we demonstrate how low rank factorizations and other tomography schemes can be optimized for energy derivative calculations. We perform numerics revealing that our techniques reduce the number of circuit repetitions required by many orders of magnitude for even modest systems. In the context of fault-tolerant algorithms, we develop new methods of estimating energy derivatives with Heisenberg limited scaling incorporating state-of-the-art techniques for block encoding fermionic operators. Our results suggest that the calculation of forces on a single nuclei may be of similar cost to estimating energies of chemical systems, but that further developments are needed for quantum computers to meaningfully assist with molecular dynamics simulations.

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