標(biāo)題: Titlebook: Density Functional Theory; Modeling, Mathematic Eric Cancès,Gero Friesecke Book 2023 The Editor(s) (if applicable) and The Author(s), under [打印本頁] 作者: 我在爭斗志 時間: 2025-3-21 17:03
書目名稱Density Functional Theory影響因子(影響力)
作者: 榨取 時間: 2025-3-22 00:00
On Connecting Density Functional Approximations to Theory,two, and this can make us doubt about a linkage. This attitude can be further enforced by the vagueness of the argumentation for using spin densities. Questioning the foundations of density functional models leads to a search for alternative explanations. Seeing them as using models for pair densiti作者: thalamus 時間: 2025-3-22 03:49
Universal Functionals in Density Functional Theory,quantum states having a given density. We discuss two possible convex generalizations of this functional, corresponding to using mixed canonical and grand-canonical states, respectively. We present some recent works about the local density approximation, in which the functionals get replaced by pure作者: 壓碎 時間: 2025-3-22 07:03 作者: Engaged 時間: 2025-3-22 10:37
,Moreau–Yosida Regularization in DFT,us proper convex functions over separable Hilbert spaces, and when applied to the universal functional of exact DFT (appropriately restricted to a bounded domain), gives a reformulation of the ubiquitous .-representability problem and a rigorous and illuminating derivation of Kohn–Sham theory..The c作者: 人類學(xué)家 時間: 2025-3-22 13:19
Thermodynamic Limits of Electronic Systems,nt these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas–Fermi-like models; (2) Hartree–Fock-like models; and (3) Kohn–Sham density functional theory models.作者: 人類學(xué)家 時間: 2025-3-22 19:11 作者: 不適 時間: 2025-3-22 23:43 作者: 相一致 時間: 2025-3-23 02:37
Flexibilities of Wavelets as a Computational Basis Set for Large-Scale Electronic Structure Calculaith pseudopotentials. This project led to the creation of the . code, which employs a computational approach with optimal features for flexibility, performance and precision of the results. In particular, the employed formalism has enabled the implementation of an algorithm able to tackle DFT calcul作者: 完成才會征服 時間: 2025-3-23 06:58 作者: 思想 時間: 2025-3-23 10:49
https://doi.org/10.1007/978-3-476-03003-0eb functionals. We start with the kinetic energy alone, then turn to the classical interaction alone, before we are able to put everything together. A later section is devoted to the Hohenberg–Kohn theorem and the role of many-body unique continuation in its proof.作者: 軟膏 時間: 2025-3-23 17:40
Robert J. Glynn,Nan M. Laird,Donald B. RubinS SCE, unlike the local density approximation or generalized gradient approximations, dissociates H. correctly. We have made an effort to make this review accessible to a broad audience of physicists, chemists, and mathematicians.作者: 文藝 時間: 2025-3-23 18:41
Drawing Experiences in Marine Conservationgation, as well as basic results on the Moreau–Yosida regularization. The regularization is then applied to exact DFT and Kohn–Sham theory, and a basic iteration scheme based in the Optimal Damping Algorithm is analyzed. In particular, its global convergence established. Some perspectives are offered near the end of the chapter.作者: 上釉彩 時間: 2025-3-24 01:19 作者: 偽書 時間: 2025-3-24 06:19
Universal Functionals in Density Functional Theory,eb functionals. We start with the kinetic energy alone, then turn to the classical interaction alone, before we are able to put everything together. A later section is devoted to the Hohenberg–Kohn theorem and the role of many-body unique continuation in its proof.作者: grounded 時間: 2025-3-24 08:23 作者: Abbreviate 時間: 2025-3-24 12:38
,Moreau–Yosida Regularization in DFT,gation, as well as basic results on the Moreau–Yosida regularization. The regularization is then applied to exact DFT and Kohn–Sham theory, and a basic iteration scheme based in the Optimal Damping Algorithm is analyzed. In particular, its global convergence established. Some perspectives are offered near the end of the chapter.作者: entice 時間: 2025-3-24 15:33 作者: Capitulate 時間: 2025-3-24 19:08 作者: 性滿足 時間: 2025-3-24 23:50 作者: 變白 時間: 2025-3-25 05:53 作者: 燒烤 時間: 2025-3-25 11:19 作者: BROTH 時間: 2025-3-25 13:52
Joanna Ostrowska,Teatr ósmego Dnia Questioning the foundations of density functional models leads to a search for alternative explanations. Seeing them as using models for pair densities is one of them. Another is considering density functional approximations as a way to extrapolate results obtained in a model system to those of a corresponding physical one.作者: TIA742 時間: 2025-3-25 17:25 作者: GLARE 時間: 2025-3-25 23:25
On Connecting Density Functional Approximations to Theory, Questioning the foundations of density functional models leads to a search for alternative explanations. Seeing them as using models for pair densities is one of them. Another is considering density functional approximations as a way to extrapolate results obtained in a model system to those of a corresponding physical one.作者: 貿(mào)易 時間: 2025-3-26 00:11
Finite Element Methods for Density Functional Theory,ethod, including the a priori and the a posteriori error estimations of finite element approximations, the convergent rate and complexity of adaptive finite element approximations. In addition, we also address high performance computing for large scale electronic structure calculations based on finite element discretizations.作者: 輕快來事 時間: 2025-3-26 04:24
Dramaturgy of the Real on the World Stageorrected approximations, as well as orbital-dependent exchange-correlation density functionals. The chapter aims at providing both a consistent bird’s-eye view of the field and a detailed description of some of the most used approximations. It is intended to be readable by chemists/physicists and applied mathematicians.作者: 空氣傳播 時間: 2025-3-26 11:32
Review of Approximations for the Exchange-Correlation Energy in Density-Functional Theory,orrected approximations, as well as orbital-dependent exchange-correlation density functionals. The chapter aims at providing both a consistent bird’s-eye view of the field and a detailed description of some of the most used approximations. It is intended to be readable by chemists/physicists and applied mathematicians.作者: 上下倒置 時間: 2025-3-26 13:55
3005-0286 on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and 978-3-031-22342-6978-3-031-22340-2Series ISSN 3005-0286 Series E-ISSN 3005-0294 作者: Negotiate 時間: 2025-3-26 20:18 作者: 頂點 時間: 2025-3-26 21:00
Dramaturgy of the Real on the World Stageent exact expressions and constraints for the exchange and correlation density functionals, and we discuss the main families of approximations for the exchange-correlation energy: semilocal approximations, single-determinant hybrid approximations, multideterminant hybrid approximations, dispersion-c作者: Immunoglobulin 時間: 2025-3-27 01:52
Joanna Ostrowska,Teatr ósmego Dniatwo, and this can make us doubt about a linkage. This attitude can be further enforced by the vagueness of the argumentation for using spin densities. Questioning the foundations of density functional models leads to a search for alternative explanations. Seeing them as using models for pair densiti作者: Pigeon 時間: 2025-3-27 08:52
https://doi.org/10.1007/978-3-476-03003-0quantum states having a given density. We discuss two possible convex generalizations of this functional, corresponding to using mixed canonical and grand-canonical states, respectively. We present some recent works about the local density approximation, in which the functionals get replaced by pure作者: 孤僻 時間: 2025-3-27 11:29
Robert J. Glynn,Nan M. Laird,Donald B. Rubinted electrons (SCE) functional from exact Hohenberg–Kohn DFT, basic aspects of SCE physics such as the nonlocal dependence of the SCE potential on the density, equivalent formulations and the mathematical interpretation as optimal transport with Coulomb cost, rigorous results (including exactly solu作者: 口訣 時間: 2025-3-27 16:25 作者: 經(jīng)典 時間: 2025-3-27 18:22
Michèle Stears,Edith Roslyn Dempsternt these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas–Fermi-like models; (2) Hartree–Fock-like models; and (3) Kohn–Sham density functional theory models.作者: 相同 時間: 2025-3-27 22:55 作者: unstable-angina 時間: 2025-3-28 04:39 作者: epicardium 時間: 2025-3-28 07:19
https://doi.org/10.1007/978-3-8349-9056-3ith pseudopotentials. This project led to the creation of the . code, which employs a computational approach with optimal features for flexibility, performance and precision of the results. In particular, the employed formalism has enabled the implementation of an algorithm able to tackle DFT calcul作者: Somber 時間: 2025-3-28 13:12 作者: 散布 時間: 2025-3-28 14:48
Density Functional Theory978-3-031-22340-2Series ISSN 3005-0286 Series E-ISSN 3005-0294 作者: 壯觀的游行 時間: 2025-3-28 18:48
Michèle Stears,Edith Roslyn Dempsternt these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas–Fermi-like models; (2) Hartree–Fock-like models; and (3) Kohn–Sham density functional theory models.作者: gonioscopy 時間: 2025-3-29 01:47 作者: Synovial-Fluid 時間: 2025-3-29 03:17
Thermodynamic Limits of Electronic Systems,nt these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas–Fermi-like models; (2) Hartree–Fock-like models; and (3) Kohn–Sham density functional theory models.作者: 截斷 時間: 2025-3-29 07:41
Augmented Plane Wave Methods for Full-Potential Calculations,lculations. Further, we view this type of approach as a nonconforming mortar method and provide some rigorous numerical analysis results. This provides an understanding of the efficiency of the methods from a mathematical point of view.作者: semble 時間: 2025-3-29 12:34
https://doi.org/10.1007/978-3-031-22340-2Density Functional Theory; Computational Quantum Mechanics; Thermodynamics; Finite Element Methods; Wawe作者: VEIL 時間: 2025-3-29 19:09
978-3-031-22342-6The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerl作者: AMBI 時間: 2025-3-29 21:17
Eric Cancès,Gero FrieseckeFirst and only comprehensive review of density functional review written for mathematicians, physicists, and chemists.Accessible, yet state-of-art text on Density Functional Theory for graduate studen作者: engender 時間: 2025-3-30 03:30
