Efficient Implementation of A New and Accurate DFT Method

一种新的、准确的 DFT 方法的高效实现

• 批准号: 7910148
• 负责人: JING KONG
• 金额: $ 35.11万
• 依托单位: Q-CHEM, INC.
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2012-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7910148
• 关键词: Address; Algorithms; Area; Arts; Benchmarking; Biochemistry; Biological; Charge; Computer software; DNA; Data Set; Databases; Development; Discipline; Electronics; Failure; Goals; Hemeproteins; Kinetics; Ligand Binding; Marketing; Mechanics; Methodology; Methods; Modeling; Molecular; Molecular Biology; Molecular Models; Names; Optics; Phase; Potential Energy; Process; Property; Reaction; Research; Research Personnel; Resolution; Science; Solutions; Structure; Surface; System; Techniques; Testing; Time; Transport Process; Work; base; biological research; cancer radiation therapy; chemical reaction; cost; density; drug discovery; electronic structure; energy density; improved; interest; molecular dynamics; molecular modeling; molecular size; novel; novel strategies; prevent; public health relevance; quantum; quantum chemistry; research and development; simulation; theories

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）：密度功能理论（DFT）可能是分子模拟中最广泛应用的量子化学方法，因为它能够准确有效地建模广泛的分子系统。尽管如此，它仍然存在主要的缺陷，即缺乏非动力的相关性。结果，它可以为化学反应，自由基，激发态和电荷转移而产生不可靠的结果。这些特性通常是基于生物学的研发的重点，只能通过基于量子机械的方法在计算上进行研究。在该项目的第一阶段中，我们为一种称为真实空间相关性（RSC）的新DFT方法开发了一种有效的自洽解决方案，该方法解决了这一缺陷。此外，我们的RSC-DFT实现被证明非常有效，比先前的实现快100倍。我们的I阶段结果表明，RSC不仅在标准DFT测试案例中表现出色，而且还克服了DFT的一些已知失败。该II期项目的总体目标是使RSC可用于大多数DFT计算，包括计算地面和激发电子状态的能量和梯度。我们还将进一步降低RSC的计算成本，以使其与常规DFT一样有效。我们的发展将通过两种生物学兴趣的应用来验证，其中已知DFT会带来不良结果。最后，RSC将与我们的分散DFT实施相结合，统一方法将代表DFT中的实质性飞跃，从而使研究人员常规，可靠地研究基于量子化学技术的分子系统，这些分子系统是无法实现的。这也将使Q Chem可以将其市场扩展到新领域。 公共卫生相关性：该项目旨在以计算上有效的方式实施新的DFT方法。 DFT是分子建模的核心，广泛应用于生物学研究/发育和药物发现。改进的DFT将大大提高研究人员的工作质量并扩大DFT的应用范围。