Ab initiosimulations of sodium using time-dependent density-functional theory

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Abstract
A first-principles scheme for the dynamical simulation of matter based on time-dependent density-functional theory is presented and used for the prediction of the properties of bulk sodium. In contrast to the Car-Parrinello method, the scheme does not require the imposition of orthonormality constraints in the electronic equations of motion, resulting in algorithmic simplification. The execution times of the two methods are comparable. Difficulties associated with electron-ion equilibration in metallic systems are found to be a consequence of the suppression of spontaneous emission in the underlying quantum-classical model, and thus differ in fundamental nature from analogous numerical problems encountered in the Car-Parrinello method. The direct calculation of nonequilibrium electronic properties is presented as a remoter application of the scheme.