论文标题
三维库仑复合物的量子蒙特卡洛研究：Trions和Biexcitons；氢分子和离子；氦氢化阳离子；以及正电子和穆尼克综合体
Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
论文作者
论文摘要
三维（3D）激子复合物会影响散装半导体的光电特性。更普遍的是，由成对库仑电位组合在一起的几个粒子分子和离子相关，在物理和化学领域的各种领域中起着基本作用。基于统计上精确的扩散量子蒙特卡洛计算，我们研究了散装3D半导体中的三体和四体复合物（Trions和Biexcitons），以及一系列的小分子和离子，其中核被视为与电子相等的量子上的量子颗粒处理。我们提出了插值公式，该公式可以预测散装半导体或自由空间中这些复合物的结合能。通过评估量子蒙特卡洛模拟中的配对分布函数，我们研究了谐波和非谐波振动效应在小分子中的重要性。
Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in a variety of fields in physics and chemistry. Based on statistically exact diffusion quantum Monte Carlo calculations, we have studied excitonic three- and four-body complexes (trions and biexcitons) in bulk 3D semiconductors as well as a range of small molecules and ions in which the nuclei are treated as quantum particles on an equal footing with the electrons. We present interpolation formulas that predict the binding energies of these complexes either in bulk semiconductors or in free space. By evaluating pair distribution functions within quantum Monte Carlo simulations, we examine the importance of harmonic and anharmonic vibrational effects in small molecules.
