Recent Progress in Density Functional Theory: Theory and Application

Страна: N/A

Город: N/A

Тезисы до: 19.08.2016

Даты: 19.08.16 — 19.08.16

Е-мейл Оргкомитета: jchem@hindawi.com

Организаторы: Journal of Chemistry

 

Density functional theory (DFT) is a standard electronic structure theory, due to its useful accuracy and high computational efficiency. With the development of reliable density functionals over the last three decades, it has become the method of choice in electronic structure calculations and has made broad impacts on chemistry, physics, and materials science. In particular, recent development of the long-range van der Waals correction has greatly extended the applicability of semilocal DFT to complex materials of current interest. It is timely to publish a special issue on its progress made in recent years.

This issue will recover all aspects in the development and application of density functional theory and the long-range van der Waals interaction, as well as its time-dependent extension, time-dependent density functional theory.

We cordially invite investigators to submit a review article as well as original research work on the special issue.

Potential topics include, but are not limited to:

    Development of semilocal and nonlocal density functionals, including RPA and RPA-based hybrid methods
    DFT calculations of ground-state properties of molecules, liquids, and solids
    Development of the long-range van der Waals interaction methods
    Application of dispersion or dispersion-corrected DFT methods to electronic structure calculations, such as molecular solids and complexes, layered materials, clusters, adsorption, and biological molecules
    Application of DFT to excited states, including absorption, charge transfer, dielectric response, exciton binding energy, molecular transport, and Raman spectroscopy

Веб-сайт конференции: http://www.hindawi.com/journals/jchem/si/684265/cfp/

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