標(biāo)題: Titlebook: Many-Electron Approaches in Physics, Chemistry and Mathematics; A Multidisciplinary Volker Bach,Luigi Delle Site Book 2014 Springer Intern [打印本頁] 作者: Diverticulum 時(shí)間: 2025-3-21 18:55
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書目名稱Many-Electron Approaches in Physics, Chemistry and Mathematics讀者反饋學(xué)科排名
作者: 確認(rèn) 時(shí)間: 2025-3-21 22:24 作者: 節(jié)省 時(shí)間: 2025-3-22 02:17
978-3-319-34304-4Springer International Publishing Switzerland 2014作者: CRUMB 時(shí)間: 2025-3-22 05:27 作者: 陰謀小團(tuán)體 時(shí)間: 2025-3-22 11:03
Towards the Computational Design of Compounds from First Principles minimization of objective functions in chemical compound space. We discuss applications involving high-throughput calculations, stochastic algorithms, gradients, and hybrids thereof. Recent efforts based on machine learning in chemical compound space are also mentioned.作者: 詳細(xì)目錄 時(shí)間: 2025-3-22 14:01
Mathematical Aspects of Density Functionals and Density Matrix Functionals in Quantum Chemistry approximations for the exchange correlations—the Hartree–Fock approximation, the local density approximation, and the Müller approximation—are defined and discussed. The G-, P-, Q-Conditions and also the .- and .-Conditons deriving from .-representability are introduced and used to derive lower bounds on the ground state energy.作者: trigger 時(shí)間: 2025-3-22 17:58 作者: 為現(xiàn)場(chǎng) 時(shí)間: 2025-3-22 21:17 作者: 茁壯成長(zhǎng) 時(shí)間: 2025-3-23 04:18
Spurious Modes in Dirac Calculations and How to Avoid ThemIn this paper we consider the problem of the occurrence of spurious modes when computing the eigenvalues of Dirac operators, with the motivation to describe relativistic electrons in an atom or a molecule. We present recent mathematical results which we illustrate by simple numerical experiments. We also discuss open problems.作者: fiscal 時(shí)間: 2025-3-23 06:45
The Quantum Energy Agrees with the Müller Energy up to Third OrderWe show that the ground state energy . of the Müller functional of (neutral) atoms of atomic number . equals to the quantum mechanical ground state energy . up order ., i.e., .作者: 殖民地 時(shí)間: 2025-3-23 13:03 作者: 艦旗 時(shí)間: 2025-3-23 17:04
Book 2014pments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem..作者: Simulate 時(shí)間: 2025-3-23 18:42
Quantum Cluster Equilibrium methods may be transferred to macroscopic phases via statistical mechanics. The suggested method is employed so that liquid water may be treated at the coupled-cluster level including single, double and perturbative triple excitations.作者: LEER 時(shí)間: 2025-3-23 22:25 作者: CAJ 時(shí)間: 2025-3-24 05:09
Application of (Kohn–Sham) Density-Functional Theory to Real Materialsuniversally adopted) formulation of the density-functional theory, in which the variational problem of the . interacting electrons is recast into a set of . one-particle equations where each electron acts in the mean field generated by all the other electrons.作者: Antioxidant 時(shí)間: 2025-3-24 09:28 作者: cogent 時(shí)間: 2025-3-24 12:00 作者: 出汗 時(shí)間: 2025-3-24 14:52
Linear Response Methods in Quantum Chemistryral DFPT equations we explicitly discuss the calculation of nuclear magnetic resonance (NMR) chemical shifts for the determination of supramolecular packing motifs. In the last part of our chapter, we outline an approach to the calculation of van der Waals interactions from first principles using DFPT.作者: exceptional 時(shí)間: 2025-3-24 21:24
Time-Dependent Density Functional Theoryin terms of the theory and its applications are presented in historical order—from single point calculations of photoabsorption spectra via excited state geometry optimisations and dynamics to nonadiabatic photophysics.作者: Lymphocyte 時(shí)間: 2025-3-25 01:23 作者: eardrum 時(shí)間: 2025-3-25 07:19 作者: Resection 時(shí)間: 2025-3-25 07:45 作者: Palate 時(shí)間: 2025-3-25 14:11
Francesc Malet,André Mirtschink,Klaas J. H. Giesbertz,Paola Gori-Giorgi作者: 權(quán)宜之計(jì) 時(shí)間: 2025-3-25 18:23 作者: 嘴唇可修剪 時(shí)間: 2025-3-25 22:59
Tensor Product Approximation (DMRG) and Coupled Cluster Method in Quantum Chemistryirectional search. We briefly introduce the CC method and refer to our theoretical results. We compare this approach in the present discrete formulation with the CC method and its underlying exponential parametrization.作者: 補(bǔ)充 時(shí)間: 2025-3-26 02:22 作者: 暫停,間歇 時(shí)間: 2025-3-26 06:37 作者: Osteons 時(shí)間: 2025-3-26 11:27
The Computational Complexity of Density Functional Theory has been well appreciated before this formalization, practitioners have turned to a host approximate Hamiltonians. By extending the results of [.], we show in DFT, although the introduction of an approximate potential leads to a non-interacting Hamiltonian, it remains, in the worst case, an NP-comp作者: 慢跑 時(shí)間: 2025-3-26 15:34
0921-3767 uire substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem..978-3-319-34304-4978-3-319-06379-9Series ISSN 0921-3767 Series E-ISSN 2352-3905 作者: HALO 時(shí)間: 2025-3-26 20:42 作者: 我要威脅 時(shí)間: 2025-3-27 00:13 作者: nocturnal 時(shí)間: 2025-3-27 01:06 作者: Charitable 時(shí)間: 2025-3-27 05:42
Quantum Cluster Equilibriumgation of fluid phases and phase transitions. In that contribution, a conceptual overview is given. It is explained, how a limited number of molecular clusters is employed for the description of the liquid phase and the computation of thermodynamic properties. Herein, high-level electronic structure作者: 放肆的我 時(shí)間: 2025-3-27 13:06 作者: endocardium 時(shí)間: 2025-3-27 16:05 作者: 挑剔小責(zé) 時(shí)間: 2025-3-27 20:59 作者: Cholecystokinin 時(shí)間: 2025-3-28 00:15
Density Functional Theory for Strongly-Interacting Electronsn-interacting Kohn–Sham model, in practice only approximate expressions for the exchange-correlation term are available. For decades, a large number of such approximations have been developed, proving enormously successful and accurate for applications in many different fields. However, there still 作者: Cryptic 時(shí)間: 2025-3-28 05:01 作者: 吃掉 時(shí)間: 2025-3-28 08:35 作者: Inelasticity 時(shí)間: 2025-3-28 12:50
Mathematical Aspects of Density Functionals and Density Matrix Functionals in Quantum Chemistry approximations for the exchange correlations—the Hartree–Fock approximation, the local density approximation, and the Müller approximation—are defined and discussed. The G-, P-, Q-Conditions and also the .- and .-Conditons deriving from .-representability are introduced and used to derive lower bou作者: 形容詞 時(shí)間: 2025-3-28 17:33
Some (Important?) Unsolved Mathematical Problems in Molecular Simulation related topics. Many such questions exist and the particular choice made here aims to emphasize some specific questions that, again in the author’s opinion, would have important and immediate consequences on the current practice of molecular simulation.作者: 火花 時(shí)間: 2025-3-28 22:01
The Computational Complexity of Density Functional Theorysal functional must be approximated resulting in a ‘semi’-ab initio approach. The search for improved functionals has resulted in hundreds of functionals and remains an active research area. This chapter is concerned with understanding fundamental limitations of any algorithmic approach to approxima作者: 假 時(shí)間: 2025-3-28 23:40
8樓作者: 通情達(dá)理 時(shí)間: 2025-3-29 04:46
8樓作者: 懶鬼才會(huì)衰弱 時(shí)間: 2025-3-29 09:22
8樓作者: 彎腰 時(shí)間: 2025-3-29 12:55
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9樓作者: ALTER 時(shí)間: 2025-3-30 00:16
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10樓作者: 閑蕩 時(shí)間: 2025-3-30 12:06
10樓作者: Infirm 時(shí)間: 2025-3-30 13:12
10樓作者: Anticlimax 時(shí)間: 2025-3-30 18:16
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