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Realistic models of amorphous silica surfaces with different degrees of hydroxylation and of the MCM‐41 mesoporous material are determined ab initio at the B3LYP level. Comparison with structural and vibrational experimental data confirms the validity of these models, which will be very useful for future computational studies.

We introduce QuEST, the Quantum Exact Simulation Toolkit, and compare it to ProjectQ, qHipster and a recent distributed implementation of Quantum++. QuEST is the first open source, hybrid multithreaded and distributed, GPU accelerated simulator of universal quantum circuits. Embodied as a C library, it is designed so that a user’s code can be deployed seamlessly to any platform from a laptop to a supercomputer. QuEST is capable of simulating generic quantum circuits of general one and two-qubit gates and multi-qubit controlled gates, on pure and mixed states, represented as state-vectors and density matrices, and under the presence of decoherence. Using the ARCUS and ARCHER supercomputers, we benchmark QuEST’s simulation of random circuits of up to 38 qubits, distributed over up to 2048 compute nodes, each with up to 24 cores. We directly compare QuEST’s performance to ProjectQ’s on single machines, and discuss the differences in distribution strategies of QuEST, qHipster and Quantum++. QuEST shows excellent scaling, both strong and weak, on multicore and distributed architectures.