Efficient and Accurate Quantum Simulation for Large Periodic Systems

大型周期性系统的高效、准确的量子模拟

• 批准号: 7611873
• 负责人: JING KONG
• 金额: $ 10.65万
• 依托单位: Q-CHEM, INC.
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-06-01 至 2009-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7611873
• 关键词: Algorithms; Arts; Biological; Biology; Cells; Chemistry; Code; Development; Discipline; Environment; Fourier Transform; Methods; Modeling; Molecular; Molecular Models; Phase; Process; Research Personnel; Science; Simulate; Small Business Innovation Research Grant; Solid; Speed; Surface; System; Techniques; Time; Work; base; biological research; density; design; drug discovery; electron density; electronic structure; improved; molecular modeling; molecular orbital; programs; public health relevance; quantum; quantum chemistry; research and development; simulation; theories

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among all the quantum models, density-functional theory (DFT) is the most-widely applied. In this SBIR application, we seek to apply the most recent advances in the molecular DFT calculation to the periodic systems. The current state-of-art programs capable of handling the PBC has major deficiencies in accuracy and efficiency, and lacks the capability for very large unit cells. In recent years, we have developed some new DFT methods for molecular systems that have improved the efficiency of the DFT calculation by several folds without loss of accuracy. In this Phase I proposal, we plan to extend those methods to the periodic systems. We will apply our multiresolution exchange-correlation (mrXC) method to the periodic systems. This method combines seamlessly the two different types of numerical grid with traditions in periodic systems and the molecular quantum chemistry, respectively. mrXC takes advantage of both grids without sacrifice of accuracy. For the Coulomb problem, we will develop a new method to treat the four-center integrals efficiently, in addition to the applying the Fourier-transform Coulomb method. The diagonalization of the Hamiltonian becomes a computational bottleneck for unit cells containing hundreds of atoms or more. We will apply our recently developed absolutely localized molecular orbitals model, which has been very effective for the study of molecular clusters. At the end of this project, Q-Chem will become a uniquely efficient and accurate electronic structure package for large periodic systems. PUBLIC HEALTH RELEVANCE: This project aims to develop and implement efficient and accurate DFT methods for periodic systems. DFT is at the core of molecular modeling and is applied widely in biological research/development and in drug discovery. Periodic systems are routinely used in biological simulations. There is a lack of efficient and accurate DFT methods for this type of systems. The efficient and accurate application of DFT to the periodic systems will significantly increase researchers' quality of work and extend the application scope of quantum simulation.

描述（由申请人提供）：Q Chem是一种最先进的商业量子化学计划，用于在包括生物学，化学和材料科学在内的广泛学科上对分子过程进行建模。在所有量子模型中，密度功能理论（DFT）是最广泛的应用。在此SBIR应用中，我们试图将分子DFT计算的最新进展应用于周期系统。能够处理PBC的当前最新计划在准确性和效率方面具有主要缺陷，并且缺乏非常大的单位细胞的能力。近年来，我们为分子系统开发了一些新的DFT方法，这些方法已提高了DFT计算的效率，而不会损失准确性。在此阶段I建议中，我们计划将这些方法扩展到周期系统。我们将应用多分辨率交换 - 相关（MRXC）方法。该方法分别将两种不同类型的数值网格与周期系统和分子量子化学中的传统相结合。 MRXC在没有准确性的情况下利用了两个网格。对于库仑问题，除应用傅立叶变换库仑方法外，我们还将开发一种有效处理四中心积分的新方法。哈密​​顿量的对角线化成为包含数百个原子或更多原子的晶胞的计算瓶颈。我们将应用我们最近开发的绝对局部分子轨道模型，这对于研究分子簇非常有效。在该项目的结尾，Q Chem将成为大型周期系统的独特高效且准确的电子结构包。 公共卫生相关性：该项目旨在为周期系统开发和实施高效，准确的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。定期系统通常用于生物模拟中。对于此类系统，缺乏有效且准确的DFT方法。 DFT在周期系统中的有效应用将显着提高研究人员的工作质量，并扩展量子模拟的应用范围。