二维系统的关联能:非经验和通用模型
Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
摘要:
密度泛函理论处理强关联低维系统(如半导体量子点)基态的能力取决于交换能和关联能泛函的准确性。本文将Becke [J. Chem. Phys. { \bf 88},1053(1988)]提出的三维非均匀电子气的相关能的成功近似推广到二维情况。该方法的目的是非经验建模的相关孔函数满足一组确切的性质。此外,电子流和自旋明确考虑。其结果是,获得良好的性能与数值精确的数据相比,量子点与变化的外部磁场,和均匀的二维电子气,分别。
英文摘要:
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation energies. Here we extend a successful approximation for the correlation energy of the three dimensional inhomogeneous electron gas, originally introduced by Becke [J. Chem. Phys. {\bf 88}, 1053 (1988)], to the two-dimensional case. The approach aims to non-empirical modeling of the correlation-hole functions satisfying a set of exact properties. Furthermore, the electron current and spin are explicitly taken into account. As a result, good performance is obtained in comparison with numerically exact data for quantum dots with varying external magnetic field, and for the homogeneous two-dimensional electron gas, respectively.
机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。