MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller–Plesset (MP2), random-phase approximation (RPA), second-order algebraic-diagrammatic construction [ADC(2)], coupled-cluster (CC), configuration interaction (CI), and related techniques. It has a state-of-the-art CC singles and doubles with perturbative triples [CCSD(T)] code, and its specialties, the arbitrary-order iterative and perturbative CC methods developed by automated programming tools, enable achieving convergence with regard to the level of correlation. The package also offers a collection of multi-reference CC and CI approaches. Efficient implementations of density functional theory (DFT) and more advanced combined DFT-wave function approaches are also available. Its other special features, the highly competitive linear-scaling local correlation schemes, allow for MP2, RPA, ADC(2), CCSD(T), and higher-order CC calculations for extended systems. Local correlation calculations can be considerably accelerated by multi-level approximations and DFT-embedding techniques, and an interface to molecular dynamics software is provided for quantum mechanics/molecular mechanics calculations. All components of MRCC support shared-memory parallelism, and multi-node parallelization is also available for various methods. For academic purposes, the package is available free of charge.

In quantum mechanics performing a measurement is an invasive process which generally disturbs the system. Due to this phenomenon, there exist incompatible quantum measurements, i.e. measurements that cannot be simultaneously performed on a single copy of the system. It is then natural to ask what the most incompatible quantum measurements are. To answer this question, several measures have been proposed to quantify how incompatible a set of measurements is, however their properties are not well-understood. In this work, we develop a general framework that encompasses all the commonly used measures of incompatibility based on robustness to noise. Moreover, we propose several conditions that a measure of incompatibility should satisfy, and investigate whether the existing measures comply with them. We find that some of the widely used measures do not fulfil these basic requirements. We also show that when looking for the most incompatible pairs of measurements, we obtain different answers depending on the exact measure. For one of the measures, we analytically prove that projective measurements onto two mutually unbiased bases are among the most incompatible pairs in every dimension. However, for some of the remaining measures we find that some peculiar measurements turn out to be even more incompatible.performed simultaneously by performing the parent measurement. If such a parent measurement does not exist, we say that the measurements are incompatible (or not jointly measurable). We remark here that other notions of compatibility, such as commutativity, non-disturbance and coexistence, are also used in the literature [1,3]; let us for completeness briefly explain how they are related. Commutativity of a measurement pair implies nondisturbance, which in turn implies joint measurability, which then implies coexistence. Moreover, it is known that none of the converse implications hold in general, therefore these notions are strictly distinct [4]. In this work we focus solely on the notion of joint measurability, because the existence (or not) of a parent measurement has a clear operational meaning. Therefore, throughout the present paper we use the terms '(in) compatibility' and '(non-)joint measurability' interchangeably. It is important to notice that whenever two measurements are compatible, they cannot be used to produce quantum advantage in tasks like Bell nonlocality [5] or Einstein-Podolsky-Rosen steering [6,7]. Moreover, it was recently shown that joint measurability is equivalent to a specific notion of classicality, namely, preparation non-contextuality [8,9]. Hence, one may think of compatible measurements as 'classical' , and incompatible measurements as a resource for the above tasks. Therefore, it is of fundamental importance to characterise and understand the structure of incompatible measurements.What is particularly important is to go beyond the dichotomy of compatible and incompatible measurements, and quantify to what extent a pair of measurements is incompatible. A natural framework for this qua...

Mutually unbiased bases (MUBs) constitute the canonical example of incompatible quantum measurements. One standard application of MUBs is the task known as quantum random access code (QRAC), in which classical information is encoded in a quantum system, and later part of it is recovered by performing a quantum measurement. We analyse a specific class of QRACs, known as the 2 d → 1 QRAC, in which two classical dits are encoded in a d-dimensional quantum system. It is known that among rank-1 projective measurements MUBs give the best performance. We show (for every d) that this cannot be improved by employing non-projective measurements. Moreover, we show that the optimal performance can only be achieved by measurements which are rank-1 projective and mutually unbiased. In other words, the 2 d → 1 QRAC is a self-test for a pair of MUBs in the prepare-and-measure scenario. To make the self-testing statement robust we propose measures which characterise how well a pair of (not necessarily projective) measurements satisfies the MUB conditions and show how to estimate these measures from the observed performance. Similarly, we derive explicit bounds on operational quantities like the incompatibility robustness or the amount of uncertainty generated by the uncharacterised measurements. For low dimensions the robustness of our bounds is comparable to that of currently available technology, which makes them relevant for existing experiments. Lastly, our results provide essential support for a recently proposed method for solving the long-standing existence problem of MUBs.

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We report on a new class of dimension witnesses, based on quantum random access codes, which are a function of the recorded statistics and that have different bounds for all possible decompositions of a high-dimensional physical system. Thus, it certifies the dimension of the system and has the new distinct feature of identifying whether the high-dimensional system is decomposable in terms of lower dimensional subsystems. To demonstrate the practicability of this technique, we used it to experimentally certify the generation of an irreducible 1024-dimensional photonic quantum state. Therefore, certifying that the state is not multipartite or encoded using noncoupled different degrees of freedom of a single photon. Our protocol should find applications in a broad class of modern quantum information experiments addressing the generation of high-dimensional quantum systems, where quantum tomography may become intractable.