Quantum Computation with Effective Fragment Potential

具有有效碎片潜力的量子计算

• 批准号: 7050739
• 负责人: JING KONG
• 金额: $ 6.34万
• 依托单位: Q-CHEM, INC.
• 依托单位国家: 美国
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-01 至 2007-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7050739
• 关键词: chemical models; chemical structure; computational biology; computer simulation; intermolecular interaction; mathematical model; method development; model design /development; molecular dynamics; molecular polarity; protein protein interaction; quantum chemistry; spectrometry

DESCRIPTION (provided by applicant): This Phase I proposal seeks support for implementing effective fragment potential (EFP) method [J. Phys. Chem. A, v.105 p.293 (2001)] in the Q-Chem electronic structure program. The EFP approach enables 1 to treat large systems with localized interactions by separating them into a small "important" part (e.g., reaction center) treated quantum mechanically (QM), and the environment, which is further subdivided into the so-called effective fragments (EFs). The interaction between the QM part and EFs is described based on multipolar expansions of EF's electronic density, and is included through the modified one-electron integrals. Conceptually, the EFP method is similar to the popular QM/MM (molecular mechanics) scheme, however, it replaces empirical MM force fields by rigorous interactions derived from QM calculations of individual fragments. Once the necessary parameters of EFs are pre-computed and stored in an auxiliary database, the cost of an EF calculation is very similar to that of a QM/MM one. The implementation of the EFP method in Q-Chem will enable the researchers to apply advanced QM methods (e.g., equation-of-motion and coupled-cluster methods) to study opens-shell and electronically excited centers in biological molecules, solutions, and materials.

描述（申请人提供）：本I阶段提案寻求支持实施有效碎片潜力（EFP）方法[J.物理。化学A，v.105 P.293（2001）]在Q Chem电子结构程序中。 EFP方法使1可以通过将其分成一个小的“重要”部分（例如，反应中心）机械处理的量子（QM）和环境（将其进一步细分为所谓的有效片段）来处理具有局部相互作用的大系统。 （EFS）。 QM部分与EFS之间的相互作用是基于EF电子密度的多极扩展来描述的，并通过改进的单电子积分包含。从概念上讲，EFP方法类似于流行的QM/MM（分子力学）方案，但是，它通过从单个片段的QM计算中得出的严格相互作用来代替经验MM力场。一旦预先计算EF的必要参数并将其存储在辅助数据库中，EF计算的成本与QM/mm的计算非常相似。 Q-CHEM中EFP方法的实施将使研究人员能够应用高级QM方法（例如，运动方程和耦合群集方法）来研究生物分子，解决方案和材料的开放式壳和电子激发中心。