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Register a new userThe electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
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We report that a recent active space model of the nitrogenase FeMo cofactor, proposed in the context of quantum simulations, is not representative of the electronic structure of the FeMo cofactor ground-state. Although quantum resource estimates, outside of the cost of adiabatic state preparation, will not be much affected, conclusions should not be drawn from the complexity of classical simulations of the electronic structure of this system in this active space. We provide a different model active space for the FeMo cofactor that contains the basic open-shell qualitative character, which may be useful as a benchmark system for making classical and quantum resource estimates.
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The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic properties. Through exhaustive many-electron wavefunction simulations enabled by new theoretical methods, we report on the low-energy electronic states of the P-cluster in three oxidation states. The energy scales of orbital and spin excitations overlap, yielding a dense spectrum with features we trace to the underlying atomic states and recouplings. The clusters exist in superpositions of spin configurations with non-classical spin correlations, complicating interpretation of magnetic spectroscopies, while the charges are mostly localized from reorganization of the cluster and its surroundings. Upon oxidation, the opening of the P-cluster significantly increases the density of states, which is intriguing given its proposed role in electron transfer. These results demonstrate that many-electron simulations stand to provide new insights into the electronic structure of the nitrogenase cofactors.
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$zeta$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{text{H}}$. However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 m$E_{text{H}}$), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of $-863.4$ m$E_h$ which agrees with the theoretical estimate of $-863$ m$E_h$ proposed by Eriksen et al. using an extensive array of highly-accurate new electronic structure methods.
State complexity of quantum finite automata is one of the interesting topics in studying the power of quantum finite automata. It is therefore of importance to develop general methods how to show state succinctness results for quantum finite automata. One such method is presented and demonstrated in this paper. In particular, we show that state succinctness results can be derived out of query complexity results.
Some of the most interesting and important results concerning quantum finite automata are those showing that they can recognize certain languages with (much) less resources than corresponding classical finite automata cite{Amb98,Amb09,AmYa11,Ber05,Fre09,Mer00,Mer01,Mer02,Yak10,ZhgQiu112,Zhg12}. This paper shows three results of such a type that are stronger in some sense than other ones because (a) they deal with models of quantum automata with very little quantumness (so-called semi-quantum one- and two-way automata with one qubit memory only); (b) differences, even comparing with probabilistic classical automata, are bigger than expected; (c) a trade-off between the number of classical and quantum basis states needed is demonstrated in one case and (d) languages (or the promise problem) used to show main results are very simple and often explored ones in automata theory or in communication complexity, with seemingly little structure that could be utilized.
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