单分子量子输运的多体处理
Many-body treatment of quantum transport through single molecules
摘要：
我们发展了一种理论方法，通过单一的共轭有机分子，准确地占所有分子的激发态和基态通过半经验的多体分子哈密顿量子输运。然后，我们计算的线性和非线性传输特性的苯二硫醇分子共价键合到两个金电极在室温下，消除所有的自由参数通过比较计算的热电势和线性电导与实验。由此产生的“分子金刚石”结构表现出实验观察到的多体效应无法达到平均场方法。
英文摘要：
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate the linear and non-linear transport properties of a benzenedithiol molecule covalently bonded to two gold electrodes at room temperature, eliminating all free parameters by comparing the calculated thermopower and linear-conductance with experiment. The resulting `molecular diamond' structure exhibits experimentally observed many-body effects inaccessible to mean-field approaches.
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