標(biāo)題: Titlebook: Electronic Density Functional Theory; Recent Progress and John F. Dobson,Giovanni Vignale,Mukunda P. Das Book 1998 Springer Science+Busine [打印本頁(yè)] 作者: Daidzein 時(shí)間: 2025-3-21 16:52
書目名稱Electronic Density Functional Theory影響因子(影響力)
書目名稱Electronic Density Functional Theory影響因子(影響力)學(xué)科排名
書目名稱Electronic Density Functional Theory網(wǎng)絡(luò)公開度
書目名稱Electronic Density Functional Theory網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Electronic Density Functional Theory被引頻次
書目名稱Electronic Density Functional Theory被引頻次學(xué)科排名
書目名稱Electronic Density Functional Theory年度引用
書目名稱Electronic Density Functional Theory年度引用學(xué)科排名
書目名稱Electronic Density Functional Theory讀者反饋
書目名稱Electronic Density Functional Theory讀者反饋學(xué)科排名
作者: Allege 時(shí)間: 2025-3-21 22:41
Digging into the Exchange-Correlation Energy: The Exchange-Correlation Holeroduce the non-expert to key concepts in electronic density functional theory. For a much broader introduction, see the book by Parr and Yang [1]. For more detail, see the book by Dreizler and Gross [2], and other chapters in the current volume. Most of the references in this chapter are either clas作者: 主動(dòng)脈 時(shí)間: 2025-3-22 01:33
Driving out the Self-Interaction Erroron systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched . . .”. Also discussed are several attempts to作者: 愛管閑事 時(shí)間: 2025-3-22 07:37 作者: VOC 時(shí)間: 2025-3-22 08:59
Mixing Exact Exchange with GGA: When to Say When gradient approximations (GGAs) [2–7], density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations [8]. The recently derived PBE approximation [9] reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in作者: 鋸齒狀 時(shí)間: 2025-3-22 15:34
Adiabatic Coupling in the Helium and the Beryllium Serieshis adiabatic coupling was also used to produce density functionals (see, ., Ref. [5]) among which the so-called hybrid schemes [6] had great success. It was conjectured that the local density approximation works well for values of the coupling constant close to one (cf. [7]). Little is known, howev作者: 鋸齒狀 時(shí)間: 2025-3-22 18:15 作者: 變態(tài) 時(shí)間: 2025-3-22 22:44
Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theorye systems, with particular emphasis on the resultant expression in terms of Kohn-Sham orbitals, for the second-order contribution, ...[.]. This contribution occurs through an asymptotic uniform scaling of .(.). The quantity ... [.] is especially important because it is the initial slope in the adiab作者: 過度 時(shí)間: 2025-3-23 02:07 作者: Control-Group 時(shí)間: 2025-3-23 08:49
A Correlation-Energy Functional for Addition to the Hartree-Fock Energyss in density functional theory (DFT) has been limited when used as part of a full DFT calculation. It has nonetheless been shown to be surprisingly accurate when used with Hartree-Fock densities as a “tack-on” functional to the completed Hartree-Fock energy. Fuentealba and Savin in 1994 pointed out作者: 共同時(shí)代 時(shí)間: 2025-3-23 09:51
Relativistic Corrections to the Exchange-Correlation Energy Functionaland computational quantum chemistry (see e.g.[1–5]). Looking at Gold as the prime candidate for relativistic effects this trend is easy to understand: When going from a nonrelativistic to a relativistic treatment the ionization potential of Au increases by 30% [6], the bond length of AuH is contract作者: minimal 時(shí)間: 2025-3-23 15:05
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?effective potential, .., defined by the requirement that the density of the non-interacting electrons equals the true density. The single particle orbitals and their eigenenergies were originally introduced as a mathematical artifact in order to achieve a good approximation to the kinetic energy, le作者: 文字 時(shí)間: 2025-3-23 19:15
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fields [1], and local approximations are gaining in importance for the description of xc effects in time-dependent situations also [2,3]. Most of the time-dependent work has dealt with a . time-dependent xc potential . approximated as a local functional of the time-dependent density . as described in the 作者: NEXUS 時(shí)間: 2025-3-23 23:25 作者: flaunt 時(shí)間: 2025-3-24 05:47
Hydrodynamics in the Thomas-Fermi-Dirac-von Weizs?cker Approximation stopping power problem which concerns the excitation phenomena taking place when a charged particle passes through matter. At an atomistic level, the moving ion suffers a loss of energy as a result of collisions with atomic electrons. However, individual Rutherford scattering events cannot in fact 作者: 直言不諱 時(shí)間: 2025-3-24 08:45
ralia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the 作者: 針葉類的樹 時(shí)間: 2025-3-24 12:20 作者: Disk199 時(shí)間: 2025-3-24 15:34
Brief Introduction to Density Functional Theoryrmation from a one-body quantity, the number density. While density functional methods can be applied to many systems such as classical fluids, nuclei and thermal ensembles, this book is principally devoted to quantum states of many-electron systems. All of the articles are relevant to quantum chemistry and/or condensed matter physics.作者: anarchist 時(shí)間: 2025-3-24 21:07
https://doi.org/10.1007/978-3-030-41231-9sic papers in which a fundamental result has been established (and so are well worth reading), or are references to illustrative figures in my own work. I conclude with some simple exercises. Solutions are provided to the odd-numbered problems, while true experts will make short work of the even-numbered ones.作者: Focus-Words 時(shí)間: 2025-3-24 23:16 作者: Conflagration 時(shí)間: 2025-3-25 07:00 作者: 包租車船 時(shí)間: 2025-3-25 10:45
Reimagining a Common Future for Two Sudans,atic connection method (coupling-constant formula) for ..[.], even where . does not belong to a high-density system. The recent bounds and equalities of Ivanov ., involving ... [.] and its functional derivative, are compared against the numerical results from functional of Perdew-Burke-Ernzerhof and Lee-Yang-Parr.作者: CBC471 時(shí)間: 2025-3-25 14:35 作者: ethnology 時(shí)間: 2025-3-25 19:11 作者: 強(qiáng)有力 時(shí)間: 2025-3-25 22:16 作者: Foam-Cells 時(shí)間: 2025-3-26 01:08 作者: cogent 時(shí)間: 2025-3-26 04:24 作者: nepotism 時(shí)間: 2025-3-26 09:13 作者: macabre 時(shí)間: 2025-3-26 12:50
Driving out the Self-Interaction Errord the Colle-Salvetti functional [8–10]. An alternative approach, the construction of fully-nonlocal explicit density functionals such as the weighted density approximation [11–13], will not be reviewed here.作者: apropos 時(shí)間: 2025-3-26 19:27 作者: curriculum 時(shí)間: 2025-3-26 21:29
Mixing Exact Exchange with GGA: When to Say When LSD to 8 kcal/mol. Both LSD and PBE approximations are non-empirical, in that all their parameters (other than the exchange-correlation energy per electron of a uniform gas) are fundamental constants. PBE is a simplification of the PW91 GGA [5–7].作者: 中國(guó)紀(jì)念碑 時(shí)間: 2025-3-27 04:51 作者: BATE 時(shí)間: 2025-3-27 05:50
Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theoryatic connection method (coupling-constant formula) for ..[.], even where . does not belong to a high-density system. The recent bounds and equalities of Ivanov ., involving ... [.] and its functional derivative, are compared against the numerical results from functional of Perdew-Burke-Ernzerhof and Lee-Yang-Parr.作者: STAT 時(shí)間: 2025-3-27 10:45 作者: 下垂 時(shí)間: 2025-3-27 15:02 作者: CLIFF 時(shí)間: 2025-3-27 18:49 作者: ETCH 時(shí)間: 2025-3-28 00:54
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?cupied orbitals do not have a rigorous correspondence to excitation energies. Nevertheless, it is common practice to compare eigenvalue differences to optical spectra of molecules and solids. Since these comparisons are made using Kohn-Sham eigenvalues obtained from approximate exchange-correlation 作者: 原來 時(shí)間: 2025-3-28 05:51
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fieldsf the dynamic current density . and its space derivatives, as well as the ground-state density and its space derivatives. This approximation is valid, at a given frequency, for sufficiently slow spatial variations of the ground-state density and of the perturbing dynamic potential. The appropriately作者: Sleep-Paralysis 時(shí)間: 2025-3-28 08:11 作者: avenge 時(shí)間: 2025-3-28 14:10
Hydrodynamics in the Thomas-Fermi-Dirac-von Weizs?cker Approximation understanding can only be achieved by a consideration of the collective response of the electrons. Presumably this is what Bohr [2] had in mind when he imagined electrons as forming a trailing wake behind the ion. This picture has a natural realization in Bloch’s hydrodynamic theory [1] which treat作者: –吃 時(shí)間: 2025-3-28 14:52
Urban Identity, Human and Environment,ons (GGA’s) for the exchange and correlation energies, using no empirical input. We report the results of this construction in detail. This numerical GGA satisfies the most important exact conditions respected by LSD, plus several more (but not all) exact conditions currently known. The PW91 functio作者: Nebulous 時(shí)間: 2025-3-28 19:54 作者: 搜尋 時(shí)間: 2025-3-28 23:54
https://doi.org/10.1057/978-1-137-58632-2f the dynamic current density . and its space derivatives, as well as the ground-state density and its space derivatives. This approximation is valid, at a given frequency, for sufficiently slow spatial variations of the ground-state density and of the perturbing dynamic potential. The appropriately作者: 步兵 時(shí)間: 2025-3-29 05:31
https://doi.org/10.1057/9781137427397the form suggested by Jackiw and Kerman [2] instead of that used in the development of the tdDFT [1]. (Dr. Robert van Leeuwen has recently informed me that he too has a time-path version of the action principle which I have not seen.) This reformulation leads to an effective action functional which 作者: amorphous 時(shí)間: 2025-3-29 09:28
What Identity Really Is and Why It Matters, understanding can only be achieved by a consideration of the collective response of the electrons. Presumably this is what Bohr [2] had in mind when he imagined electrons as forming a trailing wake behind the ion. This picture has a natural realization in Bloch’s hydrodynamic theory [1] which treat作者: 尖 時(shí)間: 2025-3-29 14:16
Book 1998(but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap- proximation of 1965 and immediat作者: 隼鷹 時(shí)間: 2025-3-29 18:01 作者: Commission 時(shí)間: 2025-3-29 20:02 作者: 表兩個(gè) 時(shí)間: 2025-3-30 00:34 作者: squander 時(shí)間: 2025-3-30 07:32
https://doi.org/10.1007/978-3-030-41231-9roduce the non-expert to key concepts in electronic density functional theory. For a much broader introduction, see the book by Parr and Yang [1]. For more detail, see the book by Dreizler and Gross [2], and other chapters in the current volume. Most of the references in this chapter are either clas作者: CARK 時(shí)間: 2025-3-30 11:45
on systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched . . .”. Also discussed are several attempts to作者: medium 時(shí)間: 2025-3-30 16:27 作者: Ataxia 時(shí)間: 2025-3-30 20:25
https://doi.org/10.1057/9780333983553 gradient approximations (GGAs) [2–7], density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations [8]. The recently derived PBE approximation [9] reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in作者: Gourmet 時(shí)間: 2025-3-30 23:07 作者: 伙伴 時(shí)間: 2025-3-31 02:00
