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Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices. In this protocol, we combine an correlation energy-based active orbital selection, an effective Hamiltonian from the driven similarity renormalization group (DSRG) method, and a noise-resilient wavefunction ansatz. Such a combination gives a quantum resource-efficient way to accurately simulate chemical systems. The power of this protocol is demonstrated by numerical results for systems with up to tens of atoms. Modeling of a Diels-Alder (DA) reaction is also performed on a cloud-based superconducting quantum computer. These results represent an important step forward in realizing quantum utility in the NISQ era.

As a hybrid of the Parallel Two-stage Flowshop problem and the Multiple Knapsack problem, we investigate the scheduling of parallel two-stage flowshops under makespan constraint, which was motivated by applications in cloud computing and introduced by Chen et al. [3] recently. A set of two-stage jobs are selected and scheduled on parallel two-stage flowshops to achieve the maximum total profit while maintaining the given makespan constraint. We give a positive answer to an open question about its approximability proposed by Chen et al. [3]. More specifically, based on guessing strategies and rounding techniques for linear programs, we present a polynomial-time approximation scheme (PTAS) for the case when the number of flowshops is a fixed constant., Comment: Theoretical Computer Science (2022)

Non-Hermiticity has widespread applications in quantum physics. It brings about distinct topological phases without Hermitian counterparts, and gives rise to the fundamental challenge of phase classification from both theoretical and experimental aspects. Here we report the first experimental demonstration of unsupervised learning of non-Hermitian topological phases with the nitrogen-vacancy center platform. In particular, we implement the non-Hermitian twister model, which hosts peculiar knotted topological phases, with a solid-state quantum simulator consisting of an electron spin and a nearby $^{13}$C nuclear spin in a nitrogen-vacancy center in diamond. By tuning the microwave pulses, we efficiently generate a set of experimental data without phase labels. Furthermore, based on the diffusion map method, we cluster this set of experimental raw data into three different knotted phases in an unsupervised fashion without a priori knowledge of the system, which is in sharp contrast to the previously implemented supervised learning phases of matter. Our results showcase the intriguing potential for autonomous classification of exotic unknown topological phases with experimental raw data., Comment: 7+20 pages

Classification and identification of different phases and the transitions between them is a central task in condensed matter physics. Machine learning, which has achieved dramatic success in a wide range of applications, holds the promise to bring unprecedented perspectives for this challenging task. However, despite the exciting progress made along this direction, the reliability of machine-learning approaches likewise demands further investigation. Here, with the nitrogen-vacancy center platform, we report the first proof-of-principle experimental demonstration of adversarial examples in learning topological phases. We show that, after adding a tiny amount of carefully-designed perturbations, the experimentally observed adversarial examples can successfully deceive a splendid phase classifier, whose prediction accuracy is larger than $99.2\%$ on legitimate samples, with a notably high confidence. Our results explicitly showcase the crucial vulnerability aspect of applying machine learning techniques in classifying phases of matter, which provides an indispensable guide for future studies in this interdisciplinary field.

Non-Hermitian topological phases exhibit a number of exotic features that have no Hermitian counterparts, including the skin effect and breakdown of the conventional bulk-boundary correspondence. Here, we implement the non-Hermitian Su-Schrieffer-Heeger (SSH) Hamiltonian, which is a prototypical model for studying non-Hermitian topological phases, with a solid-state quantum simulator consisting of an electron spin and a $^{13}$C nuclear spin in a nitrogen-vacancy (NV) center in a diamond. By employing a dilation method, we realize the desired non-unitary dynamics for the electron spin and map out its spin texture in the momentum space, from which the corresponding topological invariant can be obtained directly. Our result paves the way for further exploiting and understanding the intriguing properties of non-Hermitian topological phases with solid-state spins or other quantum simulation platforms., Comment: 10 pages, 6 figures