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New Developments in Coupled Cluster Theory and Applications

New Developments in Coupled Cluster Theory and Applications
耦合团簇理论及其应用的新进展
批准号:
9017706
负责人:
Gustavo Scuseria
金额:
$16.0万
依托单位国家:
美国
项目类别:
Continuing Grant
财政年份:
1991
资助国家:
美国
项目状态:
已结题
起止时间:
1991-01-15 至 1994-06-30

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中文摘要
翻译
在化学系理论与计算项目的资助下,Scuseria教授将开发新的算法,将耦合簇摄动理论应用于分子电子结构的研究。这一理论将有助于理解过渡金属二聚体、氢化物和乙炔的碳氢键的化学键。将进行四项研究项目。(1)开壳耦合簇法中解析能量梯度容量的建立与实现。(2)实现了包括单、双、三重和四重激励的全耦合簇方法。(3)耦合簇方程的一种解,它试图将三重激励的影响直接转移到单激励和双激励的振幅上。(4)基于Hartree-Fock-Bogoliubov参考状态的耦合簇理论公式,作为传统多参考方法的替代方案。
英文摘要
With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Scuseria will develop new algorithms for the application of coupled-cluster perturbation theory to the study of molecular electronic structure. This theory will be instrumental in understanding chemical bonding in transition metal dimers, hydrides and the C-H bond of acetylene. Four research projects will be carried out. (1) The formulation and implementation of an analytical energy gradient capacity within the open shell coupled-cluster method. (2) The implementation of a full coupled-cluster method that includes all single, double, triple and quadruple excitations. (3) A solution of the coupled-cluster equations that attempts to transfer the effect of triple excitations directly onto the single and double excitation amplitudes. (4) A formulation of the coupled-cluster theory in terms of the Hartree-Fock-Bogoliubov reference state as an alternate to the conventional multi-reference approach.
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Correlating Symmetry-Projected States
  • 批准号:
    2153820
  • 项目类别:
    Continuing Grant
  • 资助金额:
    $50.82万
  • 财政年份:
    2022
  • 负责人:
    Gustavo Scuseria
  • 依托单位:
Symmetry Projected Coupled Cluster Theory
  • 批准号:
    1762320
  • 项目类别:
    Standard Grant
  • 资助金额:
    $45.65万
  • 财政年份:
    2018
  • 负责人:
    Gustavo Scuseria
  • 依托单位:
Low Cost Generalized Coupled Cluster Theory for Static and Dynamic Correlations
  • 批准号:
    1462434
  • 项目类别:
    Continuing Grant
  • 资助金额:
    $45.0万
  • 财政年份:
    2015
  • 负责人:
    Gustavo Scuseria
  • 依托单位:
Strong Correlations from Constrained Mean-Field Approaches
  • 批准号:
    1110884
  • 项目类别:
    Standard Grant
  • 资助金额:
    $45.15万
  • 财政年份:
    2011
  • 负责人:
    Gustavo Scuseria
  • 依托单位:
海外基金