CAREER: Extending the Range of Applicability of Density-Functional Methods

职业：扩展密度泛函方法的适用范围

• 批准号: 1149968
• 负责人: Adam Wasserman
• 金额: $ 54.01万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-02-01 至 2018-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1149968&HistoricalAwards=false
• 关键词: CAREER; Extending; Range; Applicability; Density

Adam Wasserman of Purdue University is supported by a CAREER award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop and apply electronic-structure methods that extend the reach of quantum-chemical approaches based on Density Functional Theory. The methods being investigated provide a new framework for developing and testing approximate density functionals for accurate calculations of ground and excited electronic states of molecules, including metastable ones. Applications include molecular dissociation, long-range charge-transfer excitations, and conductance through molecular wires - all cases where the need of accurate Kohn-Sham potentials is circumvented in the new framework by the calculation of appropriate partition potentials, a novel concept that should also prove useful in understanding chemical bonding from a non-traditional perspective. Its time-dependent extension will facilitate our understanding and teaching of modern spectroscopy and molecular electronics.Underlying most of chemistry is the notion that the energy of two bonded fragments is lower than the sum of the energies of the isolated fragments. The difference between those two energies can be calculated accurately for any pair of fragments using the algorithms that Prof. Wasserman and his research group are developing, supported by this grant. They are implementing the new algorithms into large broadly-available quantum-chemistry codes for the benefit of the scientific community at large. They are also developing pedagogical tools to facilitate the dissemination of scientific advances in the field of electronic-structure theory, using existing resources available at Purdue University. In addition, they are increasing the involvement of Hispanic minorities by organizing scientific events that promote Hispanic participation in science research.

普渡大学的Adam Wasserman获得了化学部门化学理论，模型和计算方法计划的职业奖的支持，以开发和应用电子结构方法，扩展基于密度泛函理论的量子化学方法的范围。正在研究的方法提供了一个新的框架，开发和测试近似密度泛函的精确计算的地面和激发电子态的分子，包括亚稳态的。应用包括分子解离，长程电荷转移激发，和通过分子导线的电导-所有的情况下，需要准确的科恩-沙姆电位是规避在新的框架计算适当的分区电位，一个新的概念，也应该证明有用的理解化学键从非传统的角度来看。它随时间的扩展将有助于我们理解和教授现代光谱学和分子电子学。大多数化学的基础是两个键合碎片的能量低于孤立碎片的能量之和的概念。这两个能量之间的差异可以使用Wasserman教授和他的研究小组正在开发的算法精确计算任何一对碎片，并得到该基金的支持。他们正在将新算法应用到广泛可用的大型量子化学代码中，以造福整个科学界。他们还正在开发教学工具，以促进电子结构理论领域的科学进展的传播，利用普渡大学现有的资源。此外，他们正在通过组织科学活动，促进西班牙裔参与科学研究，增加西班牙裔少数民族的参与。