Nicholas Rubin

First-quantized plane-wave representations provide a very promising approach for quantum algorithms for solid state materials. Pseudopotentials provide a method of further reducing the complexity by avoiding the need to simulate highly localized core orbitals. The complicated functional form of pseudopotentials constitutes a major challenge for the design of quantum algorithms. In this work we provide new techniques to efficiently implement pseudopotentials in quantum algorithms, with orders of magnitude improvement in complexity. Our methods include a high-accuracy QROM interpolation of the exponential function, combined with QROM for the pseudopotential parameters and coherent arithmetic. Moreover, we generalize prior methods to enable the simulation of materials defined by non-cubic unit cells. Finally, we combine these techniques to estimate the resources for block encoding required for simulating commercially relevant instances of heterogeneous catalysis.

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it – one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [PRX Quantum 2, 040332 2021], adapting and optimizing those algorithms to estimate observables of interest from the non-Born-Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with a novel implementation of a high-order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoco or P450.