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Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

机译:致力于解决实际材料中的多电子问题:采用最新的多体方法进行氢链状态方程的求解

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摘要

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom in the linear chain is accurately determined versus bondlength, with a confidence bound given on all uncertainties.
机译:我们给出了氢原子无限链状态方程的数值结果。采用了多种现代的多体方法,并进行了详尽的交叉检查和验证。研究,提出和测试了达到连续空间极限和热力学极限的方法。详细的比较为评估多体计算的当前技术水平以及开发新方法提供了基准。精确确定线性链中每个原子的基态能量与键长的关系,并在所有不确定性上给出置信区间。

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