6533b855fe1ef96bd12afd4b
RESEARCH PRODUCT
An attempt to realise the constrained search approach in the density functional theory
Boris P. Zapolsubject
BandlimitingPhysicssymbols.namesakeDiscrete Fourier transform (general)Fourier transformComputational chemistryFourier analysisDiscrete-time Fourier transformMathematical analysisFourier opticssymbolsWave functionFractional Fourier transformdescription
Abstract The problem of reconstruction of wave functions from a given electron density is considered. A reformulation of the problem is proposed which is based on the Fourier transform. Arising mathematical problems are studied, namely, the properties of reduced spatial densities and their Fourier images are obtained, which follow from known properties of the wave functions. The proposed approach may provide a practical implementation of the Constrained Search Approach to the DFT.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-01-01 |