6533b820fe1ef96bd12790f1
RESEARCH PRODUCT
Time-dependent density-functional theory in the projector augmented-wave method
Hannu HäkkinenCarsten RostgaardLauri LehtovaaraJens Jørgen MortensenMichael WalterJussi EnkovaaraMartti J. Puskasubject
ELECTRONIC EXCITATIONStime propagationGeneral Physics and AstronomySpectral linelaw.inventionlinear responseATOMSlawQuantum mechanicsSPECTRAPhysical and Theoretical ChemistryEXCHANGEEQUATIONSPhysicsREAL-TIMEPhysicsAtoms in moleculesTime-dependent density functional theorytime-dependent density-functional theoryNonlinear systemProjectorRESPONSE THEORYphotoabsorptionExcited statenon-linear responseProjector augmented wave methodDensity functional theoryCLUSTERSAPPROXIMATIONdescription
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method. Peer reviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 |