Scaling Theory for Electronic Structure

普渡大学的Sabre Kais得到理论和计算化学项目的支持，在几个相关项目中开发和应用有限标度方法。 首先，有限尺寸标度法将适用于研究作为一组参数的函数的量子哈密顿量的临界行为。 该方法将推广使用高斯基组，以寻找新的稳定的多电荷的阴离子在气相中。 此外，还将开发方法来预测和计算原子和分子阴离子共振的形成。 接下来，费曼路径积分方法将用于推进有限尺寸标度方法，用于将量子问题映射到有效的经典晶格系统。 该方法将与其他模拟技术相结合，以获得分子系统的关键参数。 最后，有限尺寸标度将被探索，使相关的结构和热力学性质的小集群与其相应的散装物质。这项研究的长期目标是创建一种单一的方法，以最低的有效成本实现原子，分子和簇性质的精确计算化学计算。 在这一领域取得成功可能会使人们不再需要进行平凡甚至危险的实验来确定必要的化学信息。 这项工作还可以允许探索瞬态化学物种，否则很难或不可能进行实验研究。

Sabre Kais of Purdue University is supported by the Theoretical and Computational Chemistry Program to develop and apply the finite scaling method in several related projects. First, the finite size scaling method will be adapted for studying the critical behavior of a quantum Hamiltonian as a function of a set of parameters. This method will be generalized using Gaussian basis sets to search for new stable multiply-charged anions in the gas phase. As well, methods will be developed to predict and calculate the formation of resonances for atomic and molecular anions. Next, the Feynmann path integral approach will be used to advance the finite size scaling method for mapping quantum problems to effective classical lattice systems. The method will be combined with other simulation techniques to obtain critical parameters for molecular systems. Finally, finite size scaling will be explored to enable correlation of structural and thermodynamic properties of small clusters with their corresponding bulk matter. A long-term goal of this research is the creation of a single approach that will enable accurate computational chemistry calculations for atomic, molecular, and cluster properties at the lowest effective cost. Success in this area could obviate the need to carry out mundane or even hazardous experiments to determine necessary chemical information. This work could also permit the exploration of transient chemical species that could otherwise be difficult or impossible to study experimentally.