This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given...
theory, structurereactions (including homogeneous catalysis)nitrogen, Niron, FeOn the basis of the density-functional theory, the properties of the reaction product [Fe(H2O)(5)(NO)](2+) of the classical "brown-ring" reaction are studied via the B3LYP hybrid method. Here we have found that...
There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent ...
density functional theorylocal density approximationgradient and other correctionsThe Thomas-Fermi (TF) approximation for the static dielectric function of a three-dimensional (3D) electron liquid can be derived by minimizing the TF local-density approximation for the kinetic-energy functional. Here we ...
For preventing the spread of epidemics such as the coronavirus disease COVID-19, social distancing and the isolation of infected persons are crucial. However, existing reaction-diffusion equations for epidemic spreading are incapable of describing these
Density functional theory (DFT) calculations The binding energies between solute atoms (Cu and Sc) and a vacancy in the Al matrix were calculated based on the DFT method49. According to the physical definition, binding energy equals in quantity to the work used to separate the solute atoms and...
A range of methods has been used to count sweat pores, and the method chosen can influence the final number of glands observed. In this regard, it is important to first note that not all eccrine sweat glands serve functional roles. That is, the (anatomical) number of glands within a bo...
This paper analyzed the lexical density of the adjective and noun clauses in an English textbook for senior high school students in Indonesia. It aimed to discover whether or not the textbook was suitable for the students in terms of lexical density. The researchers employed a content analysis ...
glaucomatous optic disc in young adults, independent of an increase in IOP. These studies suggested that the reduced ocular blood flow from a narrow central retinal arteriole in young patients with NTG might induce glaucomatous damage, which supports the vascular theory of the pathogenesis of ...
Time-Dependent Density Functional Theory Book © 2006 Overview Editors: Miguel A.L. Marques, Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, Eberhard K. U. Gross The only textbook style volume on time-dependent DFT available. Part of the book series: Lecture Notes...