標(biāo)題: Titlebook: Density Functional Theory in Quantum Chemistry; Takao Tsuneda Book 2014 Springer Japan 2014 Density Functional Theory.Exchange-correlation [打印本頁] 作者: 相反 時(shí)間: 2025-3-21 19:38
書目名稱Density Functional Theory in Quantum Chemistry影響因子(影響力)
書目名稱Density Functional Theory in Quantum Chemistry影響因子(影響力)學(xué)科排名
書目名稱Density Functional Theory in Quantum Chemistry網(wǎng)絡(luò)公開度
書目名稱Density Functional Theory in Quantum Chemistry網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Density Functional Theory in Quantum Chemistry被引頻次
書目名稱Density Functional Theory in Quantum Chemistry被引頻次學(xué)科排名
書目名稱Density Functional Theory in Quantum Chemistry年度引用
書目名稱Density Functional Theory in Quantum Chemistry年度引用學(xué)科排名
書目名稱Density Functional Theory in Quantum Chemistry讀者反饋
書目名稱Density Functional Theory in Quantum Chemistry讀者反饋學(xué)科排名
作者: Humble 時(shí)間: 2025-3-21 23:10
,Hartree–Fock Method, Hartree–Fock calculation, are concretely explained in Sect. 2.7. As an extension of the Hartree–Fock method to the open-shell case, the unrestricted Hartree–Fock (UHF) method is reviewed in Sect. 2.8. The electronic states of atoms are finally discussed as an achievement of the Hatree–Fock method, 作者: shrill 時(shí)間: 2025-3-22 02:55
,Kohn–Sham Method,is explained, and as a consequence of this method, it is clarified why the Kohn–Sham method can accurately reproduce chemical behavior in Sect. 4.5. Finally, the time-dependent and coupled-perturbed Kohn–Sham methods are reviewed as methods with which to apply the Kohn–Sham method to calculations of作者: 不開心 時(shí)間: 2025-3-22 04:37
Corrections for Functionals,, is also briefly reviewed, with the derivations and development concepts of these corrections, in Sect. 6.4. Finally, the vector potential correction for describing magnetic properties and current is explained, with derivations and applications, in Sect. 6.5.作者: MOAT 時(shí)間: 2025-3-22 09:56 作者: impaction 時(shí)間: 2025-3-22 16:33 作者: impaction 時(shí)間: 2025-3-22 18:31
https://doi.org/10.1007/978-3-658-15085-3 Hartree–Fock calculation, are concretely explained in Sect. 2.7. As an extension of the Hartree–Fock method to the open-shell case, the unrestricted Hartree–Fock (UHF) method is reviewed in Sect. 2.8. The electronic states of atoms are finally discussed as an achievement of the Hatree–Fock method, 作者: 使成核 時(shí)間: 2025-3-23 00:35
Drifting in Four Epistemic Traditions,is explained, and as a consequence of this method, it is clarified why the Kohn–Sham method can accurately reproduce chemical behavior in Sect. 4.5. Finally, the time-dependent and coupled-perturbed Kohn–Sham methods are reviewed as methods with which to apply the Kohn–Sham method to calculations of作者: Armory 時(shí)間: 2025-3-23 04:50
https://doi.org/10.1007/978-1-4419-6917-0, is also briefly reviewed, with the derivations and development concepts of these corrections, in Sect. 6.4. Finally, the vector potential correction for describing magnetic properties and current is explained, with derivations and applications, in Sect. 6.5.作者: 感激小女 時(shí)間: 2025-3-23 09:18 作者: 過分 時(shí)間: 2025-3-23 13:05 作者: 委托 時(shí)間: 2025-3-23 15:03
https://doi.org/10.1007/978-4-431-54825-6Density Functional Theory; Exchange-correlation Functionals; Long-range Correction; Orbital Energy; Quan作者: Flustered 時(shí)間: 2025-3-23 20:31
Peter Wollmann,Frank Kühn,Michael Kempfs a whole. In Sect. 1.1, the history of quantum chemistry after the appearance of the Schr?dinger equation is briefly reviewed. After surveying the history of theoretical chemistry before the advent of quantum chemistry in Sect. 1.2, the analytical mechanics forming the foundation of the Schr?dinger作者: 鍵琴 時(shí)間: 2025-3-23 22:17
https://doi.org/10.1007/978-3-658-15085-3s for efficiently solving this method. First, the Hartree method for solving the three-body problem, in order to calculate multi-electron systems, is explained in Sect. 2.1, and the molecular orbital theory, which uses the LCAO–MO approximation, is presented in Sect. 2.2. After introducing the Slate作者: 外表讀作 時(shí)間: 2025-3-24 05:23
https://doi.org/10.1007/978-3-658-15085-3origin of electron correlation is clarified, with the introduction of the second-order density matrix, in Sect. 3.1. The dynamical and nondynamical correlations, which should be included in a balanced manner, are then reviewed, with an explanation of the cause for these correlations, in Sect. 3.2. A作者: LEERY 時(shí)間: 2025-3-24 09:09
Drifting in Four Epistemic Traditions,ethod. The Thomas–Fermi method, which is the first form of DFT, is first explained, focusing on the local density approximation of kinetic and exchange energy density functionals, in Sect.4.1. Then, the Hohenberg–Kohn theorem, which is the basic theory of DFT, is reviewed, with a mention of the cons作者: GRE 時(shí)間: 2025-3-24 11:21
Drifting in Four Epistemic Traditions,opment concept, features, and problems. The exchange-correlation functionals are classified into various types and the criteria for the development of functionals are shown in Sect. 5.1. Then, the basic shapes of LDA and GGA exchange functionals are explained with specific formulations, features, an作者: STING 時(shí)間: 2025-3-24 15:07 作者: 擁擠前 時(shí)間: 2025-3-24 21:54 作者: depreciate 時(shí)間: 2025-3-25 02:29
Studying the Weather from the Insidenals. The constant sign, slowly varying density, rapidly varying density, coordinate-scaling, self-interaction-free, and Lieb–Oxford bound conditions are reviewed in terms of their formulation, background, and applicability. Finally, these conditions are used to compare conventional GGA exchange and作者: 小平面 時(shí)間: 2025-3-25 04:20
Takao TsunedaIs an unconventional book on DFT based on quantum chemistry.Focuses on the bare essentials of DFT that are necessary for the treatment of chemical problems.Presents the details of state-of-the-art fun作者: 一個(gè)攪動(dòng)不安 時(shí)間: 2025-3-25 07:58 作者: Ablation 時(shí)間: 2025-3-25 14:53 作者: endoscopy 時(shí)間: 2025-3-25 17:10
Book 2014hemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.作者: 無目標(biāo) 時(shí)間: 2025-3-25 22:40 作者: Torrid 時(shí)間: 2025-3-26 02:26
Drifting in Four Epistemic Traditions,rgy density, hybrid GGA functionals, based on the concept of the adiabatic connection, and semiempirical functionals, using many semiempirical parameters to produce accurate potentials, are surveyed to clarify their features and problems in Sects. 5.4– 5.6.作者: 無所不知 時(shí)間: 2025-3-26 08:07 作者: Rct393 時(shí)間: 2025-3-26 09:39
Exchange-Correlation Functionals,rgy density, hybrid GGA functionals, based on the concept of the adiabatic connection, and semiempirical functionals, using many semiempirical parameters to produce accurate potentials, are surveyed to clarify their features and problems in Sects. 5.4– 5.6.作者: 上下連貫 時(shí)間: 2025-3-26 16:05
Book 2014heory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical back作者: jumble 時(shí)間: 2025-3-26 20:43
emical problems.Presents the details of state-of-the-art funIn this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the 作者: 癡呆 時(shí)間: 2025-3-26 22:00 作者: 開始沒有 時(shí)間: 2025-3-27 02:13
Quantum Chemistry,s a whole. In Sect. 1.1, the history of quantum chemistry after the appearance of the Schr?dinger equation is briefly reviewed. After surveying the history of theoretical chemistry before the advent of quantum chemistry in Sect. 1.2, the analytical mechanics forming the foundation of the Schr?dinger作者: cogent 時(shí)間: 2025-3-27 09:11 作者: Crepitus 時(shí)間: 2025-3-27 12:16
Electron Correlation,origin of electron correlation is clarified, with the introduction of the second-order density matrix, in Sect. 3.1. The dynamical and nondynamical correlations, which should be included in a balanced manner, are then reviewed, with an explanation of the cause for these correlations, in Sect. 3.2. A作者: Expiration 時(shí)間: 2025-3-27 15:08
,Kohn–Sham Method,ethod. The Thomas–Fermi method, which is the first form of DFT, is first explained, focusing on the local density approximation of kinetic and exchange energy density functionals, in Sect.4.1. Then, the Hohenberg–Kohn theorem, which is the basic theory of DFT, is reviewed, with a mention of the cons作者: 供過于求 時(shí)間: 2025-3-27 19:30
Exchange-Correlation Functionals,opment concept, features, and problems. The exchange-correlation functionals are classified into various types and the criteria for the development of functionals are shown in Sect. 5.1. Then, the basic shapes of LDA and GGA exchange functionals are explained with specific formulations, features, an作者: Self-Help-Group 時(shí)間: 2025-3-28 00:37
Corrections for Functionals,mplements the long-range exchange interaction to exchange functionals, is explained in terms of the formulation, applicabilities, and various long-range corrected functionals in Sect. 6.1. The self-interaction correction, which cancels out the Coulomb and exchange self-interactions, is then reviewed作者: 設(shè)想 時(shí)間: 2025-3-28 04:53 作者: mydriatic 時(shí)間: 2025-3-28 08:32
Appendix: Fundamental Conditions,nals. The constant sign, slowly varying density, rapidly varying density, coordinate-scaling, self-interaction-free, and Lieb–Oxford bound conditions are reviewed in terms of their formulation, background, and applicability. Finally, these conditions are used to compare conventional GGA exchange and作者: RAGE 時(shí)間: 2025-3-28 13:01
