Introduction to Density Functional Theory What is Density Functional Theory ?Cohen, Ronald
Density-Functional-Theory (DFT) provides a general framework to deal with the ground-state energy of the electrons in many-atom systems. Its history dates back to the work of Thomas [1], Fermi [2] and Dirac [3] who devised approximate expressions for the kinetic energy [1,2] and the ...
identified the local structures and site specific overpotentials of Ni and Fe cations in Ni−Fe(oxy)hydroxide using operando X-ray absorption spectroscopy (XAS) and density functional theory calculations, respectively. 这里是直接引用了Friebel的一篇文章,讲到了采用XAS和DFT来研究Ni-Fe催化剂活性中心的问...
Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore...
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An introduction to orbital-free density functional theory - Lignère, Carter () Citation Context ...functions. In order to avoid this huge cost, approximate forms have also been developed for the kinetic energy. The resulting models are commonly referred to as orbital-free density functional ...
Provides an overview on density functional theory (DFT). Calculations of atomic structure: Interaction between molecules, crystals, surfaces and atoms; Int... Argaman,Nathan,Makov,... - 《American Journal of Physics》 被引量: 60发表: 2000年 An introduction to density functional theory in chemistr...
当当中华商务进口图书旗舰店在线销售正版《密度泛函理论 Density Functional Theory: A Practical Introduction 英文原版 David Sholl Wiley》。最新《密度泛函理论 Density Functional Theory: A Practical Introduction 英文原版 David Sholl Wiley》简介、书评、试读、价
oxy)hydroxide using operando X-ray absorption spectroscopy (XAS) and density functional theory ...
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