標(biāo)題: Titlebook: Correlation and Localization; Péter R. Surján,R. J. Bartlett,S. Vogtner Book 1999 Springer-Verlag Berlin Heidelberg 1999 Electron Korrelat [打印本頁(yè)] 作者: 監(jiān)管 時(shí)間: 2025-3-21 17:50
書(shū)目名稱(chēng)Correlation and Localization影響因子(影響力)
書(shū)目名稱(chēng)Correlation and Localization影響因子(影響力)學(xué)科排名
書(shū)目名稱(chēng)Correlation and Localization網(wǎng)絡(luò)公開(kāi)度
書(shū)目名稱(chēng)Correlation and Localization網(wǎng)絡(luò)公開(kāi)度學(xué)科排名
書(shū)目名稱(chēng)Correlation and Localization被引頻次
書(shū)目名稱(chēng)Correlation and Localization被引頻次學(xué)科排名
書(shū)目名稱(chēng)Correlation and Localization年度引用
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書(shū)目名稱(chēng)Correlation and Localization讀者反饋
書(shū)目名稱(chēng)Correlation and Localization讀者反饋學(xué)科排名
作者: CYT 時(shí)間: 2025-3-22 00:04 作者: Culpable 時(shí)間: 2025-3-22 04:03
An Introduction to the Theory of Geminals,itals accounting for intra-orbital correlation effects. Geminal-based methods can be tailored to be variational as well as size-consistent and size-extensive. In spite of these appealing features, geminals became somewhat eclipsed in modern quantum chemistry because of their relative complexity and 作者: Lipohypertrophy 時(shí)間: 2025-3-22 05:54
Extended Geminal Models,rastically reduced the computation time at the cost of a very small reduction in accuracy, is introduced. A review of the applications of the extended geminal models to studies of intermolecular interactions is given, and the neon dimer is considered in more detail to illustrate the properties of th作者: 使聲音降低 時(shí)間: 2025-3-22 08:46
Ab Initio Modern Valence Bond Theory,lled SCVB* strategy, which employs optimised virtual orbitals to reduce still further the number of nonorthogonal configurations required in accurate calculations of ground and excited state potential energy surfaces. We also outline the CASVB approach, which may be used to generate modern valence b作者: 辮子帶來(lái)幫助 時(shí)間: 2025-3-22 15:41
Modern Correlation Theories for Extended, Periodic Systems,nvergence with infinite summations over lattices and integrations over reciprocal vectors are addressed. We also consider the comparative advantages of Bloch orbitals and Wannier orbitals. The applications of MBPT(2) to polymers for determining their equilibrium structures, vibrational frequences, X作者: 辮子帶來(lái)幫助 時(shí)間: 2025-3-22 17:32 作者: 步履蹣跚 時(shí)間: 2025-3-22 22:16 作者: 美學(xué) 時(shí)間: 2025-3-23 05:24
Electron Correlation and Reduced Density Matrices,antization. The fundamental relations of this theory lead here to a discussion of the correlation effects and their connexion with two properties of the group functions frequently studied by Prof. Ede Kapuy: strong orthogonality and the concept of independence. The other aim of this paper is to exam作者: myriad 時(shí)間: 2025-3-23 09:11
Localization via Density Functionals,th the phenomenon of Wigner electron crystallization. This is followed by a brief treatment of localized versus molecular orbital theories of electrons, illustrated by the stretched H. molecule. Then a synthesis of density functional and density matrix theory is effected by deriving, following Holas作者: 有常識(shí) 時(shí)間: 2025-3-23 12:01
https://doi.org/10.1007/3-540-48972-XElectron Korrelation; Elektron Korrelation; Organic Chemistry; Organische Chemie; Theoretische Chemie; th作者: needle 時(shí)間: 2025-3-23 17:50 作者: 易受刺激 時(shí)間: 2025-3-23 21:34
Correlation and Localization978-3-540-48972-6Series ISSN 0340-1022 Series E-ISSN 1436-5049 作者: Impugn 時(shí)間: 2025-3-23 23:42
Lawrence D. Longo,Lawrence P. Reynoldsrastically reduced the computation time at the cost of a very small reduction in accuracy, is introduced. A review of the applications of the extended geminal models to studies of intermolecular interactions is given, and the neon dimer is considered in more detail to illustrate the properties of these models.作者: Itinerant 時(shí)間: 2025-3-24 03:05
Xiang Wang,Xiang Yu,Bin Zhou,Yan JiaThe concept of extremal electron pairs is discussed in the context of coupled-cluster theory and the MP2-R12 method. Using extremal pairs the numerical stability of R12-methods is considerably improved, which is demonstrated for CCSD(T)-R12 calculations of the molecules F., N., and Be..作者: Control-Group 時(shí)間: 2025-3-24 09:20
,Extremal Electron Pairs — Application to Electron Correlation, Especially the R12 Method,The concept of extremal electron pairs is discussed in the context of coupled-cluster theory and the MP2-R12 method. Using extremal pairs the numerical stability of R12-methods is considerably improved, which is demonstrated for CCSD(T)-R12 calculations of the molecules F., N., and Be..作者: Thyroid-Gland 時(shí)間: 2025-3-24 13:14
Péter R. Surján,R. J. Bartlett,S. VogtnerThis series presents critical reviews of the present position and future trends in modern chemical research.Short and concise reports on chemistry, each written by the world renowned experts.Still val作者: 效果 時(shí)間: 2025-3-24 16:47
Topics in Current Chemistryhttp://image.papertrans.cn/c/image/238769.jpg作者: 無(wú)禮回復(fù) 時(shí)間: 2025-3-24 20:11
Xiang Wang,Xiang Yu,Bin Zhou,Yan Jian quantum chemical computations of the molecular electronic structure, being capable of attaining chemical accuracy for many molecular properties of interest. While the widely exploited single reference (SR) singles and doubles CC method (CCSD) is remarkably efficient in handling dynamic correlation作者: tolerance 時(shí)間: 2025-3-24 23:44 作者: 預(yù)示 時(shí)間: 2025-3-25 04:20 作者: 碎片 時(shí)間: 2025-3-25 10:47 作者: 獎(jiǎng)牌 時(shí)間: 2025-3-25 11:56 作者: achlorhydria 時(shí)間: 2025-3-25 18:08
https://doi.org/10.1007/978-3-319-23531-8nvergence with infinite summations over lattices and integrations over reciprocal vectors are addressed. We also consider the comparative advantages of Bloch orbitals and Wannier orbitals. The applications of MBPT(2) to polymers for determining their equilibrium structures, vibrational frequences, X作者: 從屬 時(shí)間: 2025-3-25 20:36
Lawrence D. Longo,Lawrence P. Reynoldscally perturbed using the generic local space approximation (LSA). The basic ideas involved in the LSA are reviewed in the context of a single determinant Hartree-Fock or Kohn-Sham treatment. It is, then, shown how this treatment can be extended so as to explicitly incorporate local many-body intera作者: IST 時(shí)間: 2025-3-26 03:12
Susan D. Richardson,Cristina Postigo are explored. The Density Domain criterion of functional groups and the Additive Fuzzy Density Fragmentation (AFDF) method are the tools for the construction of representative quantum chemical models for both local electron densities and functional groups. The applications of the method of fuzzy el作者: Genetics 時(shí)間: 2025-3-26 04:49 作者: Evocative 時(shí)間: 2025-3-26 08:45 作者: mercenary 時(shí)間: 2025-3-26 13:58 作者: Chandelier 時(shí)間: 2025-3-26 18:17
0340-1022 sense. My personal feeling is that, even nowadays, there is a strong need for professionals with a broad knowledge and c- prehensive mind, although they may not be competitive in the number of their publication978-3-662-15625-4978-3-540-48972-6Series ISSN 0340-1022 Series E-ISSN 1436-5049 作者: scrutiny 時(shí)間: 2025-3-27 00:41 作者: cuticle 時(shí)間: 2025-3-27 01:08 作者: Anemia 時(shí)間: 2025-3-27 06:22
Book 1999en before. Most of us are experts and specialists rather than scientists in the classical sense. My personal feeling is that, even nowadays, there is a strong need for professionals with a broad knowledge and c- prehensive mind, although they may not be competitive in the number of their publication作者: animated 時(shí)間: 2025-3-27 12:52
Electron Correlation in Small Molecules: Grafting CI onto CC, methods, which exploit some independent source of higher than pair clusters — whose importance rises with the increasing quasidegeneracy — to correct the standard CCSD equations. In view of the complementarity of SR CC and MR configuration interaction (CI) methods in their ability to describe the d作者: 令人不快 時(shí)間: 2025-3-27 15:05 作者: 作繭自縛 時(shí)間: 2025-3-27 18:18
Book 1999pically a body of collective knowledge and any increase in the amount of this knowledge is certainly due to strong interaction among scientists. Even in the past, it happened quite rarely that a single person, without any aid of others, d- covered something fundamental or opened a new chapter in sci作者: consent 時(shí)間: 2025-3-28 01:39 作者: ATOPY 時(shí)間: 2025-3-28 05:08
Juan Yang,Lixin Yang,Pengye Zhanghe group functions frequently studied by Prof. Ede Kapuy: strong orthogonality and the concept of independence. The other aim of this paper is to examine the direct expression of the correlation effects in terms of reduced density matrices.作者: Ceremony 時(shí)間: 2025-3-28 07:30 作者: 初次登臺(tái) 時(shí)間: 2025-3-28 11:00
Juan Yang,Lixin Yang,Pengye Zhangond representations of complete active space self-consistent field wavefunctions or, alternatively, to perform the fully-variational optimisation of quite general types of single- and multicon-figuration modern VB wavefunctions for ground and excited states.作者: 臭名昭著 時(shí)間: 2025-3-28 18:01 作者: 意外 時(shí)間: 2025-3-28 21:48
Lawrence D. Longo,Lawrence P. Reynoldsctions. For a problem such as a catalytic reaction on a metal surface the translational symmetry of the bare metal can be readily exploited. Several ‘proof of the method’ studies are discussed which demonstrate that accuracy improves monotonically as the size of the local region is increased and that the initial rate of convergence is rapid.作者: 擔(dān)心 時(shí)間: 2025-3-28 23:43 作者: JOT 時(shí)間: 2025-3-29 04:40
Susan D. Richardson,Cristina Postigolity of differences in the activity of functional groups of a given type located within different molecular environments. The special role of symmetry and symmetry deficiency are discussed, and the deviations from local symmetry, as a diagnostic tool for the assessment of the reactivity of functional groups are explored.作者: 對(duì)待 時(shí)間: 2025-3-29 07:26
Local Electron Densities and Functional Groups in Quantum Chemistry,lity of differences in the activity of functional groups of a given type located within different molecular environments. The special role of symmetry and symmetry deficiency are discussed, and the deviations from local symmetry, as a diagnostic tool for the assessment of the reactivity of functional groups are explored.作者: SLING 時(shí)間: 2025-3-29 14:26
Ab Initio Modern Valence Bond Theory,ond representations of complete active space self-consistent field wavefunctions or, alternatively, to perform the fully-variational optimisation of quite general types of single- and multicon-figuration modern VB wavefunctions for ground and excited states.
