Development of Novel Exchange-Correlation Functionals & Applications

Rice University的Gustavo Scuseria得到了理论与计算化学项目的支持，研究新型交换相关泛函的开发和应用，以提高基态和激发态密度泛函理论（DFT）的准确性。他正在开发函数，以提高分子和固体激发态计算的准确性，并为随时间变化的电流密度泛函理论设计新的近似值。应用于实际相关的碳纳米管问题，分子电子学和生物感兴趣的大分子激发态。就更广泛的影响而言，该项目正在开发的方法将显著提高科学界目前使用更精确的电子结构工具建模和研究分子和材料的能力。这项研究对许多经常使用量子分子建模的领域产生了相当大的影响，包括化学、制药和国防工业，这些领域经常研究新材料和化学过程。特别是，要追求的项目包括新概念，如局部混合，使用筛选库仑势，在泛函中包含电流密度，以及计算激发态的新近似。应用项目以碳纳米管为中心，有望大幅提高先进材料的导热性和导电性。

Gustavo Scuseria of Rice University is supported by the Theoretical and Computational Chemistry program for research on the development and application of novel exchange-correlation functionals for improving accuracy in ground-and excited-state density functional theory (DFT). He is developing functionals for improving accuracy in calculations of excited states of molecules and solids, as well as devising new approximations for time-dependent current-density functional theory. Applications to carbon nanotube problems of practical relevance, molecular electronics and excited states of large molecules of biological interest are being made. In terms of broader impacts, the methods being developed in this project will significantly enhance the current capabilities of the scientific community to model and study molecules and materials with more accurate electronic structure tools. The research is having a considerable impact on many areas where quantum molecular modeling is routinely employed, including the chemical, pharmaceutical, and defense industries, where new materials and chemical processes are routinely studied. In particular, the projects to be pursued include new concepts like local hybrids, the use of screened Coulomb potentials, the inclusion of the current density in functionals, and novel approximations to the calculation of excited states. The application projects center on carbon nanotubes, which promise substantial improvement of thermal and electrical conductivity in advanced materials.