AI 中文总结
本研究采用NEGF-MCPDFT方法探究碳线体系的电子输运，复现了实验结果趋势，推进了这类输运计算的活性空间设计最佳实践发展。
AI 中文摘要
一维碳线材料是一类有趣的材料，由于其独特的量子输运特性，在亚纳米级结技术中具有潜在的应用价值。本研究采用基于多组态配对密度泛函理论的非平衡格林函数方法（NEGF-MCPDFT），这是一种基于波函数的非周期框架，用于研究具有强关联特性的体系中的电子输运。该方法的优势在于采用多组态波函数，相比单行列式方法，其描述强电子关联的能力更强。MC-PDFT需要使用活性空间，这类计算的关键步骤是确定应包含哪些轨道。将该理论应用于不同长度的碳线结时，我们发现NEGF-MCPDFT能够复现近期实验结果的趋势，并且利用这些发现推进了这类输运计算中活性空间设计最佳实践的发展。
英文摘要
One-dimensional carbon wire materials are an interesting class of materials which have potentially useful applications in sub-nanoscale junction technology due to their unique quantum transport properties. In this work, we apply a non-equilibrium Green's function approach based on multiconfiguration pair-density functional theory (NEGF-MCPDFT). NEGF-MCPDFT is a wave-function-based non-periodic framework to study electron transport in systems exhibiting strong correlation. The advantage of this approach is multiconfigurational wave functions are used which offer enhanced abilities to describe strong electron correlation beyond single-determinant approaches. MC-PDFT necessitates the use of an active space, and a key step in such calculations is the determination of which orbitals to include. In application of this theory to carbon wire junctions of various lengths, we find that NEGF-MCPDFT is capable of reproducing trends from recent experimental results, and we use our findings to further the development of best practices in active space design for transport calculations of this type.
Comments25 pages, 12 figures
