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”类别提案而颁发的。它支持计算和理论研究和教育，以计算分子和纳米结构的电流-电压特性，旨在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，基于Keldysh非平衡绿色函数形式主义结合密度泛函理论为基础的模拟。将使用新开发的实空间从头算代码进行计算。该程序的主要特点包括：（1）对器件电极进行完全原子化处理，使其与分子器件区域相匹配;（2）在外加偏压和栅电压的作用下，产生正确的自洽电荷分布，其中包括系统的散射态和束缚态的贡献;（iii）在最先进的超级计算机上，以高效率的数值模式进行大规模计算。PI将以显著的方式扩展此代码，从而能够计算多探针系统、电流诱导力、自旋相关效应和分子系统的动力学响应。PI旨在将工作过程中开发的代码分发给更广泛的材料研究社区。该奖项还支持本科生，研究生和博士后水平的教育。学生和博士后研究助理将参与研究项目的各个方面。此外，PI的目标是将部分研究纳入一系列模拟“短期课程”。“%此奖项是根据ITR招标（NSF-02-168）提交的”小型“类别提案授予的。它支持计算和理论研究和教育，以计算响应于施加电场的分子和纳米结构的电子传输，旨在理解和预测这些系统的特性。 PI将使用最近开发的方法，将量子多体理论技术与电子结构方法相结合，以创建一个工具，该工具可能是通过分子和纳米级结构逼真地模拟电子传输的重要一步。PI将开发新的算法来扩展现有代码的功能。PI旨在将工作过程中开发的代码分发给更广泛的材料研究社区。这项研究可能会对纳米电子学和分子电子学的新兴领域产生影响。该奖项还支持本科生，研究生和博士后水平的教育。学生和博士后研究助理将参与研究项目的各个方面。此外，PI的目标是将部分研究纳入一系列模拟“短期课程”。" ***

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." ***