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Electronic Structure by Richard M. Martin

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PART V

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PREDICTING PROPERTIES OF MATTER FROM ELECTRONIC STRUCTURE – RECENT DEVELOPMENTS

Imagination is more important than knowledge

Albert Einstein

18

Quantum molecular dynamics (QMD)

 

Summary

Of all the recent methods for computing the properties of materials from electronic equations, one stands out: i.e. the quantum molecular dynamics (QMD) simulations pioneered by Car and Parrinello in 1985 [156]. This work and subsequent developments have led to a revolution in the capabilities of theory to treat real, complex molecules, solids, and liquids including thermal motion (molecular dynamics), with the forces derived from the electrons treated ...

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