发布求助
文献互助 智能选刊 最新文献

Quantum Theory for Chemical Applications最新文献

筛选
英文 中文
Self-consistent Field Orbital Methods 自洽场轨道法
Quantum Theory for Chemical Applications Pub Date : 2020-12-21 DOI: 10.1093/OSO/9780190920807.003.0008
J. Autschbach
{"title":"Self-consistent Field Orbital Methods","authors":"J. Autschbach","doi":"10.1093/OSO/9780190920807.003.0008","DOIUrl":"https://doi.org/10.1093/OSO/9780190920807.003.0008","url":null,"abstract":"This chapter discusses the concepts underlying the Hartree-Fock (HF) electronic structure method. First, it is shown how the energy expectation value is calculated for a Slater determinant (SD) wavefunction in the case of orthonormal orbitals. This leads to the definition of the electron repulsion integrals (ERIs). Next, the energy is minimized subject to the orthonormality constraints. This leads to the HF equation for the orbitals. The HF orbital energies are Langrange multipliers representing the constraints. An unknown set of orbitals can be determined from an initial guess via a self-consistent field (SCF) cycle. The HF scheme is discussed for closed-shell versus open shell systems, leading to the distinction between spin restricted and unrestricted HF (RHF, UHF). Kohn-Sham density functional theory (DFT) is introduced and its approximate version is placed in the context of ab-initio versus semi-empirical quantum chemistry methods.","PeriodicalId":207760,"journal":{"name":"Quantum Theory for Chemical Applications","volume":"227 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133403736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The One-electron Quantum Hamiltonian in the Presence of EM Fields 电磁场下的单电子量子哈密顿量
Quantum Theory for Chemical Applications Pub Date : 2020-12-21 DOI: 10.1093/OSO/9780190920807.003.0021
J. Autschbach
{"title":"The One-electron Quantum Hamiltonian in the Presence of EM Fields","authors":"J. Autschbach","doi":"10.1093/OSO/9780190920807.003.0021","DOIUrl":"https://doi.org/10.1093/OSO/9780190920807.003.0021","url":null,"abstract":"The interaction between atoms or molecules and electromagnetic (EM) fields underlies all spectroscopic techniques and a great variety of desirable molecular properties. EM fields and EM waves are introduced via the famous Maxwell equations. The scalar and vector potential are defined, and the gauge freedom is outlined. The Coulomb gauge is adopted. The classical Hamiltonian for a charged particle in an EM field is derived, and from this the ‘minimal substitution’ rules for incorporating the fields in the quantum Hamiltonian are obtained. The operators describing the interaction of an electron with static electric and magnetic fields, including the magnetic fields from nuclear spins, are derived, followed by the derivation of the interaction between an electron and an EM wave.","PeriodicalId":207760,"journal":{"name":"Quantum Theory for Chemical Applications","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125495271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Quantum Recipe 量子配方
Quantum Theory for Chemical Applications Pub Date : 2019-03-19 DOI: 10.2307/j.ctvc77hrx.5
J. Autschbach
{"title":"The Quantum Recipe","authors":"J. Autschbach","doi":"10.2307/j.ctvc77hrx.5","DOIUrl":"https://doi.org/10.2307/j.ctvc77hrx.5","url":null,"abstract":"Introduction of the postulates of quantum mechanics: Wavefunctions, operators, observables, commutating operators, expectation values, probabilities, Heisenberg uncertainty. The postulates are then used to set up a ‘quantum recipe’, i.e. a straightforward recipe by which to write down the (nonrelativistic) quantum Hamiltonian of a system of particles. This chapter also discusses the representation of quantum operators as matrices, in reference to a set of ‘basis’ functions, and the variation principle. The idea of a particle trajectory must be abandoned in quantum mechanics. Observable properties of a particle correspond to eigenvalues of the associated quantum operators. The chapter concludes with a brief discussion of the Schrodinger’s cat paradox, quantum entanglement, and other oddities.","PeriodicalId":207760,"journal":{"name":"Quantum Theory for Chemical Applications","volume":"48 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125463986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
首页 上一页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信