We describe , in an introductory way, the theoretical scheme underlying Density-Functional-Theory-based methods which enable the calculation of structural and electronic properties of solids using thè Car-Parrinello molecular dynamics technique. An application to thè calculation of optical spectra "on-the-fly" during finite-temperature molecular dynamics runs is also presented.
Finite-temperature ab initio simulation of solids: Ground state propertiesand electronic spectra from Car-Parrinello molecular dynamics
Hogan, ConorPrimo
;
2002
Abstract
We describe , in an introductory way, the theoretical scheme underlying Density-Functional-Theory-based methods which enable the calculation of structural and electronic properties of solids using thè Car-Parrinello molecular dynamics technique. An application to thè calculation of optical spectra "on-the-fly" during finite-temperature molecular dynamics runs is also presented.File in questo prodotto:
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