ITR/AP: Simulation Tools for Open Quantum Systems with Application to Molecular Electronics Systems

该奖项是根据ITR招标（NSF-02-168）提交的“小型”类提案获得的。它支持计算和理论研究和教育，以计算分子和纳米级结构的电流电压特性，目的是了解和预测这些系统的传输和其他特性。pi将使用最近开发的方法，该方法基于Keldysh非平衡格林函数形式主义，并结合基于密度泛函理论的模拟。计算将使用新开发的实空间从头算代码进行。所述代码的主要特征包括：(i)适当匹配分子器件区域的器件电极的完全原子化处理；（ii）在外部偏置和栅极电压作用下产生的正确的自一致电荷分布，其中包括系统的散射和束缚态的贡献；（iii）在最先进的超级计算机上以有效的数值格式进行大规模计算。pi将以重要的方式扩展该代码，使其能够计算多探针系统、电流诱导力、自旋依赖效应和分子系统的动态响应。PIs的目标是将在工作过程中开发的代码分发给更广泛的材料研究界。该奖项还支持本科、研究生和博士后水平的教育。学生和一名博士后研究助理将参与研究项目的各个方面。此外，PI旨在将部分研究整合到一系列模拟“短期课程”中。该合同是根据ITR招标NSF-02-168提交的“小型”类提案授予的。它支持计算和理论研究和教育，以计算响应于外加电场的电子通过分子和纳米级结构的传输，目的是理解和预测这些系统的性质。pi将使用最近开发的一种方法，将量子多体理论技术与电子结构方法相结合，创造一种工具，这可能是向分子和纳米级结构中电子传输的现实建模迈出的重要一步。pi将开发新的算法来扩展现有代码的功能。PIs的目标是将在工作过程中开发的代码分发给更广泛的材料研究界。这一研究可能对纳米电子学和分子电子学等新兴领域产生影响。该奖项还支持本科、研究生和博士后水平的教育。学生和一名博士后研究助理将参与研究项目的各个方面。此外，PI旨在将部分研究整合到一系列模拟“短期课程”中。＊＊＊

This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational and theoretical research and education to calculate current-voltage characteristics of molecular and nanoscale structures with an aim to understand and predict transport and other properties of these systems. The PIs will use a recently developed approach, based on the Keldysh nonequilibrium Green's function formalism combined with density-functional-theory-based simulations. Calculations will be performed using a newly developed real-space ab initio code. The main features of the code include: (i) fully atomistic treatment of the device electrodes which properly match the molecular device region; (ii) the correct self-consistent charge distribution generated under the effects of external bias and gate voltages, which includes the contributions from both the scattering and the bound states of the system; (iii) the implementation in an efficient numerical scheme for large-scale calculations on state-of-the art supercomputers. The PIs will extend this code in significant ways enabling calculations for multiprobe systems, current-induced forces, spin-dependent effects, and the dynamical response of molecular systems. The PIs aim to distribute codes developed in the course of the work to the broader materials research community.This award also supports education spanning the undergraduate, graduate, and postdoctoral level. Students and a postdoctoral research associate will be engaged in all aspects of the research projects. In addition, the PI aims to integrate part of the research into a series of simulation "short courses." %%%This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational and theoretical research and education to calculate electron transport through molecular and nanoscale structures in response to an applied electric field with an aim to understand and predict the properties of these systems. The PIs will use a recently developed approach that combines a quantum many-body theory technique with electronic structure methods to create a tool that may be significant step towards realistically modeling electron transport through molecules and nanoscale structures. The PIs will develop new algorithms to extend the capabilities of existing code. The PIs aim to distribute codes developed in the course of the work to the broader materials research community. This research may have impact on the emerging fields of nanoelectronics and molecular electronics.This award also supports education spanning the undergraduate, graduate, and postdoctoral level. Students and a postdoctoral research associate will be engaged in all aspects of the research projects. In addition, the PI aims to integrate part of the research into a series of simulation "short courses." ***