標(biāo)題: Titlebook: Density-Functional Methods for Excited States; Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant Book 2016 Springer International Publish [打印本頁] 作者: sulfonylureas 時(shí)間: 2025-3-21 19:00
書目名稱Density-Functional Methods for Excited States影響因子(影響力)
書目名稱Density-Functional Methods for Excited States影響因子(影響力)學(xué)科排名
書目名稱Density-Functional Methods for Excited States網(wǎng)絡(luò)公開度
書目名稱Density-Functional Methods for Excited States網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Density-Functional Methods for Excited States被引頻次
書目名稱Density-Functional Methods for Excited States被引頻次學(xué)科排名
書目名稱Density-Functional Methods for Excited States年度引用
書目名稱Density-Functional Methods for Excited States年度引用學(xué)科排名
書目名稱Density-Functional Methods for Excited States讀者反饋
書目名稱Density-Functional Methods for Excited States讀者反饋學(xué)科排名
作者: 消音器 時(shí)間: 2025-3-21 20:54
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems,ible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended π-conjugated systems, donor–acceptor charge transfer adducts, etc.作者: Itinerant 時(shí)間: 2025-3-22 01:26 作者: 極為憤怒 時(shí)間: 2025-3-22 06:11
Book 2016s all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science..The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emergi作者: 舊石器時(shí)代 時(shí)間: 2025-3-22 09:07
Gemeinsame Annahmen in der Familientherapiesfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.作者: 范例 時(shí)間: 2025-3-22 16:14 作者: 范例 時(shí)間: 2025-3-22 18:56
Computational Molecular Electronic Spectroscopy with TD-DFT,sfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.作者: 津貼 時(shí)間: 2025-3-23 00:08 作者: prediabetes 時(shí)間: 2025-3-23 02:22 作者: tympanometry 時(shí)間: 2025-3-23 09:07 作者: 惰性氣體 時(shí)間: 2025-3-23 13:15
https://doi.org/10.1007/978-3-642-75708-2lasers and high harmonic generation light sources. The design and interpretation of these novel experiments poses considerable computational challenges. In this chapter we survey the basic description of nonlinear X-ray spectroscopy signals and the electronic structure protocols which may be used for their simulation.作者: GLADE 時(shí)間: 2025-3-23 15:23 作者: Genome 時(shí)間: 2025-3-23 18:22 作者: 燈絲 時(shí)間: 2025-3-23 22:35 作者: evaculate 時(shí)間: 2025-3-24 05:05
Constricted Variational Density Functional Theory Approach to the Description of Excited States,We review the theoretical foundation of constricted variational density functional theory and illustrate its scope through applications.作者: finite 時(shí)間: 2025-3-24 07:17
Excitons in Time-Dependent Density-Functional Theory,sity-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding energies for various materials, and compare the treatment of excitons with TDDFT and with the Bethe–Salpeter equation.作者: 沒有貧窮 時(shí)間: 2025-3-24 14:19
Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-Ray Pulses: Simulation Challenlasers and high harmonic generation light sources. The design and interpretation of these novel experiments poses considerable computational challenges. In this chapter we survey the basic description of nonlinear X-ray spectroscopy signals and the electronic structure protocols which may be used for their simulation.作者: 使苦惱 時(shí)間: 2025-3-24 16:01 作者: 和平主義 時(shí)間: 2025-3-24 22:12
Topics in Current Chemistryhttp://image.papertrans.cn/d/image/265640.jpg作者: Nonporous 時(shí)間: 2025-3-25 00:19
Thomas Poehlke,Werner Heinz,Heino St?verf . interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the作者: 競選運(yùn)動(dòng) 時(shí)間: 2025-3-25 06:27 作者: 法律 時(shí)間: 2025-3-25 09:56 作者: hypertension 時(shí)間: 2025-3-25 12:57
Drogenabh?ngigkeit und Substitutionsity-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding energies for various materials, and compare the treatment of excitons with TDDFT and with the Bethe–Sal作者: nocturnal 時(shí)間: 2025-3-25 16:56 作者: 明智的人 時(shí)間: 2025-3-25 20:16 作者: 復(fù)習(xí) 時(shí)間: 2025-3-26 01:23 作者: 伸展 時(shí)間: 2025-3-26 06:47
Demographischer Wandel und Familie recent developments in time-dependent density functional theory (TD-DFT) , spin-orbit coupling (SOC) effects, and non-adiabatic excited states dynamics. Methodological highlights focus on spin-orbit and vibronic couplings and on the recent strategies available for simulating ultra-fast intersystem 作者: Indicative 時(shí)間: 2025-3-26 08:58
Psychodynamische Familientherapiepy, explaining photoinduced processes, and predicting new phenomena in a variety of specialties, from basic physical-chemistry, through molecular biology, to materials engineering. The demands in the field, however, are quickly growing, and the development of surface hopping based on density functio作者: 無表情 時(shí)間: 2025-3-26 15:00
https://doi.org/10.1007/978-3-7091-7570-5ls for efficient non-adiabatic population transfer, conical intersections govern the branching ratio of products of such reactions, similar to what the transition states do for ground-state reactivity. In this regard, intersections between the ground and the lowest excited states play a special role作者: 窗簾等 時(shí)間: 2025-3-26 18:08
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Inf . interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the作者: 機(jī)械 時(shí)間: 2025-3-26 23:52
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems,antage of ensemble DFT over the more common Kohn–Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, en作者: Gerontology 時(shí)間: 2025-3-27 01:16
Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFTMFT) are reviewed. In particular, we present various approaches to develop approximate density matrix functionals which have been employed in RDMFT. We discuss the properties and performance of most available density matrix functionals. Progress in the development of functionals has been paralleled 作者: Dictation 時(shí)間: 2025-3-27 07:04 作者: Glucose 時(shí)間: 2025-3-27 10:05 作者: 平靜生活 時(shí)間: 2025-3-27 15:36
Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-Ray Pulses: Simulation Challenlasers and high harmonic generation light sources. The design and interpretation of these novel experiments poses considerable computational challenges. In this chapter we survey the basic description of nonlinear X-ray spectroscopy signals and the electronic structure protocols which may be used fo作者: 支形吊燈 時(shí)間: 2025-3-27 17:54
Computational Molecular Electronic Spectroscopy with TD-DFT,e absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0–0 energies and vibronic spectra with TD-DFT, and on large applications perf作者: AXIOM 時(shí)間: 2025-3-28 01:10
Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Trans recent developments in time-dependent density functional theory (TD-DFT) , spin-orbit coupling (SOC) effects, and non-adiabatic excited states dynamics. Methodological highlights focus on spin-orbit and vibronic couplings and on the recent strategies available for simulating ultra-fast intersystem 作者: 植物茂盛 時(shí)間: 2025-3-28 05:50 作者: Ejaculate 時(shí)間: 2025-3-28 08:59 作者: 伴隨而來 時(shí)間: 2025-3-28 11:27
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Inrom TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Al作者: organic-matrix 時(shí)間: 2025-3-28 15:17 作者: 似少年 時(shí)間: 2025-3-28 19:21
Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photo. In a time-dependent setting, complex scaling can be used to describe excitations in the continuum as well as wave packet dynamics leading to electron emission. This process can also be treated by using open boundary conditions which allow time-dependent simulations of emission processes without ar作者: BUCK 時(shí)間: 2025-3-28 23:47 作者: Halfhearted 時(shí)間: 2025-3-29 03:08
Description of Conical Intersections with Density Functional Methods,o erroneous description of reaction dynamics? Here we address the first part of this question and analyze the ability of several density functional approaches, including the linear-response time-dependent approach as well as the spin-flip and ensemble formalisms, to provide the correct description o
