Density functional theory:Density functional theory across chemistry
Density functional theory across chemistry
由TvanMourik著作·2014·被引用153次—Densityfunctionaltheory(DFT)isaquantum-mechanical(QM)methodusedinchemistryandphysicstocalculatetheelectronicstructureofatoms,moleculesand ...。其他文章還包含有:「AnIntroductiontoDensityFunctionalTheory」、「Densityfunctionaltheory」、「DensityFunctionalTheory」、「DensityFunctionalTheoryforBeginners」、「IntroductiontoDensityFunctionalTheory」、「WhatIsDensit...
查看更多 離開網站AbstractThepastdecadeshaveseendensityfunctionaltheory(DFT)evolvefromarisingstarincomputationalquantumchemistrytooneofitsmajorplayers.ThisThemeIssue,whichcomeshalfacenturyafterthepublicationoftheHohenberg–KohntheoremsthatlaidthefoundationsofmodernDFT,reviewsprogressandchallengesinpresent-dayDFTresearch.Ratherthantryingtobecomprehensive,thisThemeIssueattemptstogiveaflavourofselectedaspectsofDFT.Keywords:densityfunctionaltheory,excitedstates,solidstate,liquidstate,NMR,EPR1. IntroductionDensityf...
An Introduction to Density Functional Theory
https://www.imperial.ac.uk
In this lecture we introduce the basic concepts underlying density functional theory and outline the features that have lead to its wide spread adoption. Recent ...
Density functional theory
https://en.wikipedia.org
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the ...
Density Functional Theory
https://www.sciencedirect.com
Density-functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative ...
Density Functional Theory for Beginners
http://newton.ex.ac.uk
We can now write the total energy of our system in terms of which are all functionals of the charge density. These terms are: Ion-electron potential energy; Ion ...
Introduction to Density Functional Theory
https://pubs.acs.org
Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity.
What Is Density Functional Theory and How Does It Work?
https://www.synopsys.com
Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic ...
密度泛函理論
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密度泛函理論(英語:density functional theory,簡稱DFT)是一種研究多電子體系電子結構的量子力學方法。密度泛函理論在物理和化學上都有廣泛的應用,特別是用來研究 ...