论文标题
分子中的量子相关性：从量子资源到化学键合
Quantum correlations in molecules: from quantum resourcing to chemical bonding
论文作者
论文摘要
第二个量子革命是关于利用原子和分子的量子性质来执行量子信息处理任务。为了支持这一不断增长的努力并通过预期其中的量子化学的关键作用，我们的工作建立了一个工具箱，用于系统地探索，量化和剖析量子化学系统中的相关效应。通过利用量子状态的几何图片，我们以统一的基础和操作意义上的方式进行比较 - 在分子基础状态中的总，量子和经典的相关性和纠缠。为了最大程度地提高分子的量子信息机智，提供了轨道优化方案，从而导致范式转移见解：单个共价债券等同于纠缠$ 2 \ ln（2）$。这种关于电子结构的新颖和更通用的观点表明，价值理论的概括，克服了现代化学键合理论的缺陷。
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein, our work establishes a toolbox for systematically exploring, quantifying and dissecting correlation effects in quantum chemical systems. By utilizing the geometric picture of quantum states we compare -- on a unified basis and in an operationally meaningful way -- total, quantum and classical correlation and entanglement in molecular ground states. To maximize the quantum informational resourcefulness of molecules an orbital optimization scheme is provided, leading to a paradigm-shifting insight: A single covalent bond equates to the entanglement $2\ln(2)$. This novel and more versatile perspective on electronic structure suggests a generalization of valence bond theory, overcoming deficiencies of modern chemical bonding theories.
