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Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

机译:用于现实电子汉密尔顿人的多体方法的直接比较

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A large collaboration carefully benchmarks 20 first-principles many-body electronic structure methods on a test set of seven transition metal atoms and their ions and monoxides. Good agreement is attained between three systematically converged methods, resulting in experiment-free reference values. These reference values are used to assess the accuracy of modern emerging and scalable approaches to the manyelectron problem. The most accurate methods obtain energies indistinguishable from experimental results, with the agreement mainly limited by the experimental uncertainties. A comparison between methods enables a unique perspective on calculations of many-body systems of electrons.
机译:在测试七种过渡金属原子及其离子和一氧化铁的测试组上仔细协作仔细协作了20个第一原理的多原则电子结构方法。在三种系统地融合方法之间实现了良好的一致性,导致实验的参考值。这些参考值用于评估对许多电子问题的现代新兴和可扩展方法的准确性。最准确的方法可以从实验结果中无法区分,协议主要受到实验性的不确定性的限制。方法之间的比较使得能够对电子的许多身体系统的计算来实现独特的视角。
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