Danial Motlagh, Robert A Lang, Paarth Jain, Jorge A Campos-Gonzalez-Angulo, William Maxwell, Tao Zeng, Alan Aspuru-Guzik and Juan Miguel Arrazola
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Quantum algorithm for vibronic dynamics: case study on singlet fission solar cell design
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for classical methods beyond small systems. In this work, we present a quantum algorithm based on product formulas for simulating time evolution under a general vibronic Hamiltonian in real space, capable of handling an arbitrary number of electronic states and vibrational modes. We develop the first trotterization scheme for vibronic Hamiltonians beyond two electronic states and introduce an array of optimization techniques for the exponentiation of each fragment in the product formula, resulting in a remarkably low cost of implementation. To demonstrate practical relevance, we outline a proof-of-principle integration of our algorithm into a materials discovery pipeline for designing more efficient singlet fission-based organic solar cells. We estimate that 100 fs of propagation using a second-order Trotter product formula for a 6-state, 21-mode model of exciton transport at an anthracene dimer requires 154 qubits and 2.76 × 106 Toffoli gates. While a 4-state, 246-mode model describing charge transfer at an anthracene-fullerene interface requires 1053 qubits and 2.66 × 107 Toffoli gates.
期刊介绍:
Driven by advances in technology and experimental capability, the last decade has seen the emergence of quantum technology: a new praxis for controlling the quantum world. It is now possible to engineer complex, multi-component systems that merge the once distinct fields of quantum optics and condensed matter physics.
Quantum Science and Technology is a new multidisciplinary, electronic-only journal, devoted to publishing research of the highest quality and impact covering theoretical and experimental advances in the fundamental science and application of all quantum-enabled technologies.