Linear Scaling Electronic Structure Methods for Molecules and Materials

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。 普林斯顿大学的艾米丽卡特得到了理论和计算化学项目的支持，致力于开发应用于超大分子的准确有效的从头算方法。 她的目标是：1）通过重组所使用的算法，在精确的分子量子力学中实现具有小前因子的线性标度; 2）提高轨道自由密度泛函理论（OFDFT）的准确性和效率，这是PI小组开发的凝聚态物理方法。PI和她的跨学科研究小组正在开发的方法可用于研究涉及非常大分子的燃烧反应的能量学，包括被认为是替代燃料来源的分子。这些方法也正在开发中，用于研究许多类别的技术重要材料，如半导体和绝缘体。 妇女、代表性不足的少数民族成员和本科生都参与了这项研究计划

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Emily Carter of Princeton University is supported by an award from the Theoretical and Computational Chemistry Program to pursue the development of accurate and efficient ab initio methods for application to very large molecules. Her goal is to 1) achieve linear scaling with small prefactors in accurate molecular quantum mechanics by restructuring the algorithms used and 2) to increase the accuracy and efficiency of orbital free density functional theory (OFDFT), a method for condensed matter physics that was developed in the PI's group. The methods that the PI and her interdisciplinary research group are developing can be used to study the energetics of combustion reactions involving very large molecules, including molecules that are being considered as alternative fuel sources. The methods are also being developed to study many classes of technologically important materials such as semiconductors and insulators. Women, members of under-represented minorities and undergraduate students are involved in this research program