• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

关于互相关方法的研究。

Studies on the Transcorrelated Method.

作者信息

Lee Nicholas, Thom Alex J W

机构信息

Department of Chemistry, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, U.K.

Yusuf Hamied Department of Chemistry, Lensfield Road, Cambridge CB2 1EW, U.K.

出版信息

J Chem Theory Comput. 2023 Sep 12;19(17):5743-5759. doi: 10.1021/acs.jctc.3c00046. Epub 2023 Aug 28.

DOI:10.1021/acs.jctc.3c00046
PMID:37640393
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10500994/
Abstract

We investigate the possibility of using a transcorrelated (TC) Hamiltonian to describe electron correlation. A method to obtain TC wavefunctions was developed based on the mathematical framework of the bi-variational principle. This involves the construction of an effective TC Hamiltonian matrix, which can be solved in a self-consistent manner. This was optimized using a method we call second-order-moment minimization and demonstrate that it is possible to obtain highly accurate energies for some closed-shell atoms and helium-like ions. The effects of certain correlator terms on the description of electron-electron and electron-nuclear cusps were also examined graphically, and some TC wavefunctions were compared against near-exact Hylleraas wavefunctions.

摘要

我们研究了使用互相关（TC）哈密顿量来描述电子相关性的可能性。基于双变分原理的数学框架，开发了一种获得TC波函数的方法。这涉及构建一个有效的TC哈密顿矩阵，该矩阵可以自洽的方式求解。使用我们称为二阶矩最小化的方法对其进行了优化，并证明对于一些闭壳层原子和类氦离子可以获得高精度的能量。还通过图形检查了某些相关项对电子 - 电子和电子 - 核尖点描述的影响，并将一些TC波函数与近乎精确的海勒拉斯波函数进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/ba18b5462d20/ct3c00046_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/22619472b297/ct3c00046_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/1b829661fc0f/ct3c00046_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/c41fe74dd76e/ct3c00046_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/ca79bac1e43e/ct3c00046_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/59324ed54bc6/ct3c00046_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/63385ca1492d/ct3c00046_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/e893b6c13f67/ct3c00046_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/ba18b5462d20/ct3c00046_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/22619472b297/ct3c00046_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/1b829661fc0f/ct3c00046_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/c41fe74dd76e/ct3c00046_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/ca79bac1e43e/ct3c00046_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/59324ed54bc6/ct3c00046_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/63385ca1492d/ct3c00046_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/e893b6c13f67/ct3c00046_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/666b/10500994/ba18b5462d20/ct3c00046_0009.jpg

相似文献

1
Studies on the Transcorrelated Method.关于互相关方法的研究。
J Chem Theory Comput. 2023 Sep 12;19(17):5743-5759. doi: 10.1021/acs.jctc.3c00046. Epub 2023 Aug 28.
2
Excited electronic state calculations by the transcorrelated variational Monte Carlo method: application to a helium atom.通过超相关变分蒙特卡罗方法进行的激发电子态计算：应用于氦原子。
J Chem Phys. 2004 Oct 15;121(15):7070-5. doi: 10.1063/1.1792392.
3
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits.基于转相关哈密顿量的分子电子态量子模拟：用更少的量子比特实现更高的精度
J Chem Theory Comput. 2022 Sep 13;18(9):5312-5324. doi: 10.1021/acs.jctc.2c00520. Epub 2022 Aug 19.
4
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators.基于转相关矩阵乘积算符的显式相关电子结构计算
J Chem Theory Comput. 2022 Jul 12;18(7):4203-4217. doi: 10.1021/acs.jctc.2c00167. Epub 2022 Jun 6.
5
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer.使用转相关哈密顿量对电子结构进行量子模拟：在量子计算机上以更小的计算资源实现更高的精度。
Phys Chem Chem Phys. 2020 Nov 14;22(42):24270-24281. doi: 10.1039/d0cp04106h. Epub 2020 Oct 22.
6
Transcorrelated coupled cluster methods. II. Molecular systems.关联相关组态簇方法。二。分子体系。
J Chem Phys. 2023 Jun 7;158(21). doi: 10.1063/5.0151412.
7
A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: application to atoms from lithium to neon.一种用于超关联变分蒙特卡罗方法中三体相互作用的实用处理方法：应用于从锂到氖的原子
J Chem Phys. 2005 Jun 8;122(22):224101. doi: 10.1063/1.1924597.
8
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz.在哈密顿量和波函数假设中对电子关联进行编码时达到恰当的平衡。
Faraday Discuss. 2024 Nov 6;254(0):359-381. doi: 10.1039/d4fd00060a.
9
Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian.具有超越相关哈密顿量的均匀电子气的微扰计算。
J Chem Phys. 2022 Aug 21;157(7):074105. doi: 10.1063/5.0101776.
10
Transcorrelated calculations of homogeneous electron gases.同核电子气的关联计算。
J Chem Phys. 2012 Jun 14;136(22):224111. doi: 10.1063/1.4727852.

引用本文的文献

1
Transcorrelated Theory with Pseudopotentials.具有赝势的互相关理论。
J Chem Theory Comput. 2025 May 27;21(10):5155-5170. doi: 10.1021/acs.jctc.5c00343. Epub 2025 May 13.
2
Non-iterative Triples for Transcorrelated Coupled Cluster Theory.用于跨相关耦合簇理论的非迭代三元组
J Chem Theory Comput. 2025 Feb 25;21(4):1588-1601. doi: 10.1021/acs.jctc.4c01062. Epub 2025 Feb 17.
3
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz.在哈密顿量和波函数假设中对电子关联进行编码时达到恰当的平衡。

本文引用的文献

1
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)].对“具有投影斯莱特型双电子基函数的正则互相关理论”的评论 [《化学物理杂志》136, 084107 (2012)] 。
J Chem Phys. 2023 Feb 7;158(5):057101. doi: 10.1063/5.0135257.
2
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators.基于转相关矩阵乘积算符的显式相关电子结构计算
J Chem Theory Comput. 2022 Jul 12;18(7):4203-4217. doi: 10.1021/acs.jctc.2c00167. Epub 2022 Jun 6.
3
Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction.
Faraday Discuss. 2024 Nov 6;254(0):359-381. doi: 10.1039/d4fd00060a.
局域自旋旋转：一种用于非正交组态相互作用的尺寸一致方法。
J Chem Theory Comput. 2022 Feb 8;18(2):710-722. doi: 10.1021/acs.jctc.1c00862. Epub 2022 Jan 10.
4
Transcorrelated coupled cluster methods.转相关耦合簇方法
J Chem Phys. 2021 Nov 21;155(19):191101. doi: 10.1063/5.0072495.
5
Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets.使用相似变换FCIQMC方法得到的铍二聚体的束缚曲线：采用三重ζ基组的光谱精度。
J Chem Phys. 2021 Jul 7;155(1):011102. doi: 10.1063/5.0055575.
6
Transcorrelated density matrix renormalization group.关联密度矩阵重整化群。
J Chem Phys. 2020 Oct 28;153(16):164115. doi: 10.1063/5.0028608.
7
Simple Models for Difficult Electronic Excitations.针对复杂电子激发的简单模型。
J Chem Theory Comput. 2018 Mar 13;14(3):1501-1509. doi: 10.1021/acs.jctc.7b00994. Epub 2018 Mar 5.
8
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas.将互相关方法与完全组态相互作用量子蒙特卡罗方法相结合：应用于均匀电子气
J Chem Theory Comput. 2018 Mar 13;14(3):1403-1411. doi: 10.1021/acs.jctc.7b01257. Epub 2018 Feb 20.
9
Optical Absorption Spectra Calculated from a First-Principles Wave Function Theory for Solids: Transcorrelated Method Combined with Configuration Interaction Singles.基于固体第一性原理波函数理论计算的光吸收光谱：与单组态相互作用相结合的超越相关方法
J Chem Theory Comput. 2014 Sep 9;10(9):4098-103. doi: 10.1021/ct500485b.
10
Non-orthogonal configuration interaction for the calculation of multielectron excited states.非正交组态相互作用方法计算多电子激发态。
J Chem Phys. 2014 Mar 21;140(11):114103. doi: 10.1063/1.4868120.