Kernel polynomial representation for imaginary-time Green's functions in continuous-time quantum Monte Carlo impurity solver

Inspired by the recently proposed Legendre orthogonal polynomial representation for imaginary-time Green s functions G(τ),we develop an alternate and superior representation for G(τ) and implement it in the hybridization expansion continuous-time quantum Monte Carlo impurity solver.This representation is based on the kernel polynomial method,which introduces some integral kernel functions to filter the numerical fluctuations caused by the explicit truncations of polynomial expansion series and can improve the computational precision significantly.As an illustration of the new representation,we re-examine the imaginary-time Green's functions of the single-band Hubbard model in the framework of dynamical mean-field theory.The calculated results suggest that with carefully chosen integral kernel functions,whether the system is metallic or insulating,the Gibbs oscillations found in the previous Legendre orthogonal polynomial representation have been vastly suppressed and remarkable corrections to the measured Green's functions have been obtained.     

Doping-driven orbital-selective Mott transition in multi-band Hubbard models with crystal field splitting

We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others degenerate. We use single-site dynamical mean-field theory combined with continuous time quantum Monte Carlo impurity solver to calculate a phase diagram as a function of total electron filling N and crystal field splitting Δ. We find a large region of orbital-selective Mott phase in the phase diagram when the doping is large enough. Further analysis indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.     

铝中氦原子行为的密度泛函研究

用密度泛函理论计算了大量He原子存在时He在金属铝中不同位置的能量,并在理论上预测了铝中的氦原子行为。结果表明,铝晶胞内He原子择优占位区是空位,而在整个晶体范围,最有利于容纳He原子的区域是晶界,其次是空位和位错。在fcc-铝的两种间隙位中,He原子优先充填四面体间隙位。间隙He原子的迁移能很小,易于通过迁移在晶内聚集,或被空位、晶界、位错等缺陷束缚。     

铀的弹性、能带结构和光学常数的第一性原理计算

采用密度泛函理论,赝势平面波方法计算了金属铀a相的晶体结构,弹性常数,体模量,电子能带结构和光学常数(折射率n和消光系数k)等.其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合.计算得到了铀的光学常数,与实验结果作了对比并进行了分析说明.     

铝中氦原子行为的密度泛函研究

用密度泛函理论计算了大量He原子存在时He在金属铝中不同位置的能量,并在理论上预测了铝中的氦原子行为.结果表明,铝晶胞内He原子择优占位区是空位,而在整个晶体范围,最有利于容纳He原子的区域是晶界,其次是空位和位错.在fcc-铝的两种间隙位中,He原子优先充填四面体间隙位.间隙He原子的迁移能很小,易于通过迁移在晶内聚集,或被空位、晶界、位错等缺陷束缚.     

Site selective 5f electronic correlations in β-uranium

We investigate the electronic structure of $\beta$-uranium, which has five nonequivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction with $U$ from linear response calculation. It is found that the 5f electronic correlations in $\beta$-uranium are moderate. More interestingly, their strengths are site selective, depending on the local atomic environment of the present uranium atom. As a consequence, the occupation matrices and partial 5f density of states of $\beta$-uranium manifest site dependence. In addition, the complicate experimental structure of $\beta$-uranium could be well reproduced within this theoretical framework.