Publication: Research - peer-review › Journal article – Annual report year: 2010
The density functional theory (DFT) formalism is reformulated into a framework of currents so as to give the energy a parameter dependent behaviour, e.g., time. This “current” method is aimed at describing the transition of electrons from one orbital to another and especially from the ground state to an excited state and extended to the relativistic region in order to include magnetic fields which is relevant especially for heavy metallic compounds. The formalism leads to a set of coupled first order partial differential equations to describe the time evolution of atoms and molecules. The application of the method to ZnO and H2O to calculate the occupation probabilities of the orbitals lead to the results that compare favorably with those obtained from DFT. Furthermore, evolution equations for electrons in both atoms and molecules can be derived. Applications to specific examples of small molecules (being metallo-oxides and water) are mentioned at the end.
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- Current DFT, Density functional theory, Continuity equations