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Efficient Implementation of A New and Accurate DFT Method

一种新的、准确的 DFT 方法的高效实现

基本信息

批准号：
8101908
负责人：
JING KONG
金额：
$ 36.15万
依托单位：
Q-CHEM, INC.
依托单位国家：
美国
项目类别：
财政年份：
2007
资助国家：
美国
起止时间：
2007-08-01 至 2013-06-30
项目状态：
已结题

项目摘要

DESCRIPTION (provided by applicant): Density functional theory (DFT) is perhaps the most widely applied quantum chemistry method in molecular simulations due to its ability to accurately and efficiently model a wide range of molecular systems. Still, it has a major deficiency, namely the lack of nondynamic correlation. As a result, it can yield unreliable results for chemical reactions, radicals, excited states, and charge-transfers. These properties are very often the focus of biological-based research and development and can only be studied computationally with quantum mechanical based methods. In Phase I of this project, we developed an efficient self-consistent solution for a new DFT method called real-space correlation (RSC) that addresses this deficiency. In addition, our RSC-DFT implementation was shown to be very efficient, some 100 times faster than a prior implementation. Our Phase I results demonstrate that RSC not only excels in standard DFT test cases, but also overcomes some of DFT's known failures. The overall goal of this Phase II project is to make RSC available for the majority of DFT computations, including calculation of the energy and gradient for ground and excited electronic states. We will also reduce the computational cost of RSC even further such that it will be as efficient as conventional DFT. Our development will be validated through two applications of biological interest, where DFT is known to give poor results. Finally, RSC will be combined with our dispersion DFT implementation, , and the unified method will represent a substantial leap forward in DFT, allowing researchers to routinely and reliably study molecular systems that were heretofore not possible with current quantum chemistry based techniques. This will also allow Q-Chem to expand its market to new areas. PUBLIC HEALTH RELEVANCE: This project aims to implement a new DFT method in a computationally efficient manner. DFT is at the core of molecular modeling and is applied widely in biological research/development and in drug discovery. The improved DFT will significantly increase researchers' quality of work and extend the application scope of DFT.

描述（由申请人提供）：密度泛函理论（DFT）可能是分子模拟中应用最广泛的量子化学方法，因为它能够准确有效地模拟各种分子系统。然而，它有一个主要的缺陷，即缺乏非动态相关性。因此，它可能会产生不可靠的结果，化学反应，自由基，激发态和电荷转移。这些性质通常是基于生物学的研究和开发的焦点，只能用基于量子力学的方法进行计算研究。在这个项目的第一阶段，我们开发了一个有效的自洽解决方案，一个新的DFT方法称为实空间相关（RSC），解决了这个问题。此外，我们的RSC-DFT实现被证明是非常有效的，比以前的实现快100倍。我们的第一阶段的结果表明，RSC不仅在标准的DFT测试情况下，但也克服了一些DFT的已知故障。这个第二阶段项目的总体目标是使RSC可用于大多数DFT计算，包括计算基态和激发电子态的能量和梯度。我们还将进一步降低RSC的计算成本，使其与传统DFT一样有效。我们的开发将通过两个生物学兴趣的应用程序进行验证，其中DFT已知结果不佳。最后，RSC将与我们的色散DFT实现相结合，统一的方法将代表DFT的重大飞跃，使研究人员能够定期和可靠地研究分子系统，这是迄今为止不可能与当前的量子化学为基础的技术。这也将使Q-Chem能够将其市场扩展到新的领域。公共卫生相关性：该项目旨在以计算效率高的方式实施新的DFT方法。密度泛函理论是分子建模的核心，广泛应用于生物研究/开发和药物发现。改进后的DFT将显著提高研究人员的工作质量，扩大DFT的应用范围。