標(biāo)題: Titlebook: Density Functional Theory of Molecules, Clusters, and Solids; D. E. Ellis Book 1996 Springer Science+Business Media Dordrecht 1996 catalys [打印本頁(yè)] 作者: Arthur 時(shí)間: 2025-3-21 16:41
書目名稱Density Functional Theory of Molecules, Clusters, and Solids影響因子(影響力)
書目名稱Density Functional Theory of Molecules, Clusters, and Solids影響因子(影響力)學(xué)科排名
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書目名稱Density Functional Theory of Molecules, Clusters, and Solids讀者反饋
書目名稱Density Functional Theory of Molecules, Clusters, and Solids讀者反饋學(xué)科排名
作者: Admire 時(shí)間: 2025-3-21 22:48
Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications,on of static nuclei, this theory predicts ground-state bond lengths, bond angles, energies, and electron spin densities that are exact in principle (Section 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section作者: Obstacle 時(shí)間: 2025-3-22 00:48
The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems,dient corrected correlation term by Perdew [.. .. .33, 8822(1986)] has been implemented into the LCAO-HFS program by Baerends et al. [.. .. 2, 41(1973)]. An expression for the variational potential corresponding to Becke’s gradient correction has been derived. A detailed analysis is given of the cha作者: 表臉 時(shí)間: 2025-3-22 06:10
Density Functional Calculations on Special Clusters,s many techniques for studing the particles that are knocked out of the surface. In a good vacuum most of the particles that are sputtered away are electrically neutral and are individual atoms rather than clusters of atoms. The process of beam bombardment is violent enough, however, that atomic ion作者: 摸索 時(shí)間: 2025-3-22 09:12 作者: 比喻好 時(shí)間: 2025-3-22 14:33
LDF Electronic Structure of Fullerene Tubules,forts in novel all-carbon materials.. Less than two years ago Iijima. reported the novel synthesis based on the techniques used for fullerene synthesis of substantial quantities of multiple-shell graphitic tubules with diameters of nanometer dimensions. These tubule diameters were more than an order作者: 比喻好 時(shí)間: 2025-3-22 18:40 作者: CLIFF 時(shí)間: 2025-3-22 23:08 作者: 連鎖 時(shí)間: 2025-3-23 03:47 作者: Insatiable 時(shí)間: 2025-3-23 08:38
Embedded Clusters: A Viable Approach for Surfaces and Impurities,ement of the Crystal Field (CF) model by VanVleck and others . laid the ground work for an atoms-in-solids theory which remains viable until today. Mulliken, among others, realized quite early that a Ligand Field Model which explicitly treats overlap and covalency effects between a central atom and 作者: 倒轉(zhuǎn) 時(shí)間: 2025-3-23 13:25 作者: Offensive 時(shí)間: 2025-3-23 14:12 作者: ZEST 時(shí)間: 2025-3-23 21:51
978-94-010-4218-5Springer Science+Business Media Dordrecht 1996作者: Antimicrobial 時(shí)間: 2025-3-23 22:28
Defect Structure of Solids,cts, such as lattice vacancies, interstitial and substitutional impurities, have been reviewed. Comparative capabilities of quantum chemistry cluster and band approaches to the description of the energy structure and physco-chemical properties of defective solids are analyzed.作者: 令人心醉 時(shí)間: 2025-3-24 03:44
https://doi.org/10.1007/978-1-4419-6917-0on in determinants that are generated by orbital substitutions in the HF determinant. Increasingly sophisticated methods for the selection of determinants have been developed, such as threshold-based methods (MRDCI), direct-CI methods and coupled-cluster approaches. The development is driven by both作者: bourgeois 時(shí)間: 2025-3-24 09:33 作者: offense 時(shí)間: 2025-3-24 13:54
https://doi.org/10.1007/978-3-642-38345-8dient corrected correlation term by Perdew [.. .. .33, 8822(1986)] has been implemented into the LCAO-HFS program by Baerends et al. [.. .. 2, 41(1973)]. An expression for the variational potential corresponding to Becke’s gradient correction has been derived. A detailed analysis is given of the cha作者: probate 時(shí)間: 2025-3-24 15:03 作者: 言行自由 時(shí)間: 2025-3-24 21:52 作者: frozen-shoulder 時(shí)間: 2025-3-25 00:06
Elliptic Modules: Algebraic Definitionforts in novel all-carbon materials.. Less than two years ago Iijima. reported the novel synthesis based on the techniques used for fullerene synthesis of substantial quantities of multiple-shell graphitic tubules with diameters of nanometer dimensions. These tubule diameters were more than an order作者: 商業(yè)上 時(shí)間: 2025-3-25 04:16 作者: restrain 時(shí)間: 2025-3-25 09:06 作者: exhilaration 時(shí)間: 2025-3-25 15:05 作者: dapper 時(shí)間: 2025-3-25 18:12 作者: cleaver 時(shí)間: 2025-3-25 22:00 作者: 飛行員 時(shí)間: 2025-3-26 03:41
lalgorithms; applications to discover and predict properties ofelectronic systems; and developing the theory. .For researchers in surface chemistry, catalysis, ceramics andinorganic chemistry. .978-94-010-4218-5978-94-011-0487-6作者: florid 時(shí)間: 2025-3-26 04:21
https://doi.org/10.1007/978-1-4419-6917-0nt that is obtained over Hartree-Fock, in particular if also non-local corrections are included (cf. other papers in this volume). Evidently, it is desirable to understand precisely . effects of correlation are build into the exchange correlation potential and energy of present day DF appraoches. Fo作者: Culmination 時(shí)間: 2025-3-26 10:15
https://doi.org/10.1007/978-3-642-38345-8rational frequencies are assessed by comparing results from NL-SCF calculations with data obtained by a perturbative approach (NL-P) in which densities obtained from LDA calculation were used in the evaluation of the gradient corrections. It is further shown that results from calculations on metal-l作者: strdulate 時(shí)間: 2025-3-26 13:40 作者: ear-canal 時(shí)間: 2025-3-26 19:47 作者: Offensive 時(shí)間: 2025-3-26 23:14 作者: CON 時(shí)間: 2025-3-27 01:22
Fermi Holes and Coulomb Holes,nt that is obtained over Hartree-Fock, in particular if also non-local corrections are included (cf. other papers in this volume). Evidently, it is desirable to understand precisely . effects of correlation are build into the exchange correlation potential and energy of present day DF appraoches. Fo作者: vasculitis 時(shí)間: 2025-3-27 08:29 作者: 滲入 時(shí)間: 2025-3-27 10:24
Density Functional Calculations on Special Clusters,ers must have unusually low surface energy [5]. The discovery of special clusters is adding a new dimension to chemistry and materials science and is presenting major challenges and opportunities for predictive theoretical methods. The challenge is that these interesting new systems are quite large.作者: 激怒某人 時(shí)間: 2025-3-27 16:18 作者: HAUNT 時(shí)間: 2025-3-27 21:46 作者: lesion 時(shí)間: 2025-3-28 00:13
Density Functional Theory of Molecules, Clusters, and Solids作者: Coterminous 時(shí)間: 2025-3-28 04:15
Density Functional Theory of Molecules, Clusters, and Solids978-94-011-0487-6作者: badinage 時(shí)間: 2025-3-28 10:21 作者: carotenoids 時(shí)間: 2025-3-28 10:59
Drilling of Polymer-Matrix Compositesection 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section 3) has proved to be simple, tractable, and usefully accurate, despite its typical overestimation of bonding or cohesive energies.作者: LEVER 時(shí)間: 2025-3-28 16:30 作者: 特征 時(shí)間: 2025-3-28 20:52
Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications,ection 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section 3) has proved to be simple, tractable, and usefully accurate, despite its typical overestimation of bonding or cohesive energies.作者: mechanical 時(shí)間: 2025-3-29 01:13 作者: 貪婪性 時(shí)間: 2025-3-29 03:35
https://doi.org/10.1007/978-1-4614-5888-3 systems are based on the Kohn-Sham version of the density functional theory (Hohenberg and Kohn 1964, Kohn and Sham 1965, Levy and Perdew 1985). The computational effort of the Kohn-Sham theory scales as the cubic of the number of atoms. It therefore has a severe limitation on the size of the system which can be studied.作者: vitrectomy 時(shí)間: 2025-3-29 10:47
https://doi.org/10.1057/9780230598461its nearest neighbors offered good prospects for both semi-empirical and first principles approaches. . With description of more distant atoms given by the simpler CF, the ligand field model already shows the main features of a modern cluster scheme:作者: 極微小 時(shí)間: 2025-3-29 14:58
Book 1996ge systems and to predict physical and chemicalproperties. Both theoretical content and computational methodology aredeveloping at a pace which offers researchers new opportunities inareas such as quantum chemistry, cluster science, and solid statephysics. .This volume contains ten contributions by 作者: 抱怨 時(shí)間: 2025-3-29 16:51 作者: installment 時(shí)間: 2025-3-29 22:37
Electronic Structure of Solid-State Systems via the Divide-and-Conquer Method, systems are based on the Kohn-Sham version of the density functional theory (Hohenberg and Kohn 1964, Kohn and Sham 1965, Levy and Perdew 1985). The computational effort of the Kohn-Sham theory scales as the cubic of the number of atoms. It therefore has a severe limitation on the size of the system which can be studied.
