Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

HPLC-ELSD法测定积雪草中积雪草苷及羟基积雪草苷的含量

积雪草提取物通常被用作化妆品原料,有美白、抗氧化等功效,发挥此功效的主要物质有积雪草苷、羟基积雪草苷。采用高效液相色谱-蒸发光散射检测(HPLC-ELSD)技术,建立了测定积雪草中积雪草苷和羟基积雪草苷含量的方法。选用Unitary C18色谱柱(4.6×250 mm,5μm),以乙腈-水为流动相,梯度洗脱,流速1 mL/min,柱温为30℃,采用Agilent 1260 InfinityⅡ蒸发光散射检测器(漂移管温度70℃,载气流速1.6 L/min)。研究表明,积雪草苷和羟基积雪草苷质量浓度分别在100~702 mg/L,105~738 mg/L范围内,峰面积与质量浓度线性关系良好,相关系数分别为0.9996和0.9997。积雪草苷和羟基积雪草苷平均加样回收率分别为101.20%,98.30%。相对标准偏差(RSD)均在3%以内。方法简单,准确度高,分离效果好,干扰少,可用于积雪草中积雪草苷和羟基积雪草苷的含量测定。