Quantum Computation with Effective Fragment Potential

具有有效碎片潜力的量子计算

基本信息

  • 批准号:
    7050739
  • 负责人:
  • 金额:
    $ 6.34万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
  • 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

项目摘要

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(由申请人提供):本第一阶段提案寻求对实施有效片段电位(EFP)方法的支持[J]。理论物理。化学。A, 105页,第293页(2001)]在Q-Chem电子结构程序。EFP方法使我能够处理具有局部相互作用的大型系统,方法是将它们分成量子力学(QM)处理的小“重要”部分(例如,反应中心)和环境,后者进一步细分为所谓的有效片段(EFs)。基于电磁场电子密度的多极展开描述了QM部分与电磁场之间的相互作用,并通过修正的单电子积分进行了描述。从概念上讲,EFP方法类似于流行的QM/MM(分子力学)方案,然而,它用从单个碎片的QM计算中得到的严格相互作用取代了经验的MM力场。一旦预先计算了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计算的成本非常相似。在Q-Chem中实施EFP方法将使研究人员能够应用先进的QM方法(例如,运动方程和耦合簇方法)来研究生物分子、溶液和材料中的开壳和电子激发中心。

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

JING KONG其他文献

JING KONG的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('JING KONG', 18)}}的其他基金

Efficient double hybrid density functional theory algorithms for conformational a
构象α的高效双杂化密度泛函理论算法
  • 批准号:
    8123785
  • 财政年份:
    2011
  • 资助金额:
    $ 6.34万
  • 项目类别:
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
  • 财政年份:
    2009
  • 资助金额:
    $ 6.34万
  • 项目类别:
Density Functional Theory for van der Waals Interactions
范德华相互作用的密度泛函理论
  • 批准号:
    8138333
  • 财政年份:
    2008
  • 资助金额:
    $ 6.34万
  • 项目类别:
Density Functional Theory for van der Waals Interactions
范德华相互作用的密度泛函理论
  • 批准号:
    7482117
  • 财政年份:
    2008
  • 资助金额:
    $ 6.34万
  • 项目类别:
Density Functional Theory for van der Waals Interactions
范德华相互作用的密度泛函理论
  • 批准号:
    8326395
  • 财政年份:
    2008
  • 资助金额:
    $ 6.34万
  • 项目类别:
Density Functional Theory for van der Waals Interactions
范德华相互作用的密度泛函理论
  • 批准号:
    7748211
  • 财政年份:
    2008
  • 资助金额:
    $ 6.34万
  • 项目类别:
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:
    7323188
  • 财政年份:
    2007
  • 资助金额:
    $ 6.34万
  • 项目类别:
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:
    8101908
  • 财政年份:
    2007
  • 资助金额:
    $ 6.34万
  • 项目类别:
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
  • 财政年份:
    2007
  • 资助金额:
    $ 6.34万
  • 项目类别:
New Numerical Solutions for Density Functional Theory
密度泛函理论的新数值解
  • 批准号:
    7284875
  • 财政年份:
    2005
  • 资助金额:
    $ 6.34万
  • 项目类别:

相似海外基金

Elucidation of health-promoting functions of sphingolipids derived from marine products based on differences in chemical structure
基于化学结构的差异阐明海产品中鞘脂的健康促进功能
  • 批准号:
    23K13916
  • 财政年份:
    2023
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Early-Career Scientists
Relationship between Chemical Structure and Adsorption Preference to Metal Ions of Chelating Resins and Their Applications in Removal of Iron from Copper Leach Solutions
螯合树脂化学结构与金属离子吸附偏好的关系及其在铜浸出液除铁中的应用
  • 批准号:
    RGPIN-2017-04354
  • 财政年份:
    2022
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Discovery Grants Program - Individual
Understanding of adverse effects of organic arsenicals on central nervous system by chemical structure-cell type-brain region-toxicity relationship analyses
通过化学结构-细胞类型-脑区-毒性关系分析了解有机砷对中枢神经系统的不良影响
  • 批准号:
    22K12394
  • 财政年份:
    2022
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
Relationship between Chemical Structure and Adsorption Preference to Metal Ions of Chelating Resins and Their Applications in Removal of Iron from Copper Leach Solutions
螯合树脂化学结构与金属离子吸附偏好的关系及其在铜浸出液除铁中的应用
  • 批准号:
    RGPIN-2017-04354
  • 财政年份:
    2021
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Discovery Grants Program - Individual
Studies on the effect of chemical structure of modified filler for high performance polyimide composites
改性填料化学结构对高性能聚酰亚胺复合材料影响的研究
  • 批准号:
    20K15043
  • 财政年份:
    2020
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Early-Career Scientists
Development of Chemical Structure Generation Method Based on Three-dimensional Molecular Representation
基于三维分子表示的化学结构生成方法的发展
  • 批准号:
    20K19922
  • 财政年份:
    2020
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Early-Career Scientists
Relationship between Chemical Structure and Adsorption Preference to Metal Ions of Chelating Resins and Their Applications in Removal of Iron from Copper Leach Solutions
螯合树脂化学结构与金属离子吸附偏好的关系及其在铜浸出液除铁中的应用
  • 批准号:
    RGPIN-2017-04354
  • 财政年份:
    2020
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Discovery Grants Program - Individual
Development of non-destructive discrimination method for single fibers based on the chemical structure of dyes and catalysts for social safety
开发基于染料和催化剂化学结构的单纤维无损判别方法,保障社会安全
  • 批准号:
    20K04963
  • 财政年份:
    2020
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
Sub-classification of exosome based on the superficial chemical structure
基于表面化学结构的外泌体亚分类
  • 批准号:
    20K20567
  • 财政年份:
    2020
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Challenging Research (Pioneering)
Synthetic studies of marine macrolides with unique chemical structure and antitumor activity
具有独特化学结构和抗肿瘤活性的海洋大环内酯类化合物的合成研究
  • 批准号:
    19K05462
  • 财政年份:
    2019
  • 资助金额:
    $ 6.34万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了