Seminario JM, Politzer P (1995) An introduction to density functional theory in chemistry. In: Seminario JM (ed) Density functional theory: a tool for chemistry. Elsevier, AmsterdamSeminario JM. An introduction
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 ...
书名:Density Functional Theory - A Practical Introduction /密度泛函理论 作者:David S. Sholl, Janice A. Steckel / 李健,周勇 译 最近在学DFT计算,想稍微系统一些的读些书,看到网上的推荐说讲的比较易懂(适合我这种数学学渣),正好图书馆有翻译版,就借来看看 第二章的计算代码;有几道习题基本就是照着例子...
Carter, An Introduction to Orbital-Free Density Functional Theory, in: S. Yip (Ed.), Handbook of Materials Modeling, Springer, Dordrecht, Berlin, Heidelberg, New York, 2005, pp. 137-148.Ligne`re, L., and Carter, A. C. An introduction to orbital-free density func- tional theory. In ...
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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...
《Density Functional Theory: A Practical Introduction》作者:Wiley,出版社:2009年4月 第1版,ISBN:907.00。Demonstrateshowanyoneinmath,science,andengineering
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density functional theoryNDO calculationsquantum theory/ quantum mechanicstransfer Hamiltonianone electron propertiescoupled cluster equationsHartree-Fock equationsone particle constructionsdiatomic overlap approximationsABSTRACT Without Abstractdoi:10.1007/s10820-006-9017-xS. B. Trickey...