Semiconductor Nanocrystals, Gold Nanostructures, Toxic Metals in the Environment

在计算方面，我的研究计划试图对(I)半导体纳米晶体、(Ii)金纳米结构和(Iii)环境中的有毒金属的性质进行建模，从而了解它们的性质。在理论方面，我的研究计划寻求(I)检查量子势作为反应性和成键的衡量标准，以及(Ii)获得作为电子密度的直接泛函的动能的准确表达式。对于基态计算，我们主要使用密度泛函理论(DFT)的Kohn-Sham公式，包括梯度修正泛函和混合泛函。对于激发态的计算，我们主要使用含时间的密度泛函理论(TD-DFT)和长程修正泛函。对于有限温度计算，我们主要使用Born-Oppenheimer分子动力学(BUMD)。

On the computational side, my research program seeks to model and thereby understand the properties of (i) semiconductor nanocrystals, (ii) gold nanostructures, and (iii) toxic metals in the environment. On the theoretical side, my research program seeks to (i) examine the quantum potential as a measure of reactivity and bonding and (ii) obtain an accurate expression for the kinetic energy that is a direct functional of the electron density. For ground state calculations we primarily use the Kohn-Sham formulation of density functional theory (DFT) with both gradient-corrected and hybrid functionals. For excited state calculations we primarily use time-dependent density functional theory (TD-DFT) with long-range corrected functionals. For finite temperature calculations we primarily use Born-Oppenheimer molecular dynamics (BOMD).