Published May 1987
| Version v1
Journal article
Variational determination of electron density
Description
A method is proposed for calculation of electron charge distributions using a variational principle for energy treated as a functional of the electron density. The method consists of introducing into the functional an effective field, the potential of which is determined by solving a problem slightly different than the given one. The following example is studied: the effective potential is constructed for the electron density of the carbon atom; then the potential is used in calculation of the charge distribution of the positive ion by minimization of the energy. The results obtained in this way are close to the results obtained by the Kohn-Sham method
Additional details
Publishing Information
- Journal Title
- J. Struct. Chem. (Engl. Transl.)
- Journal Volume
- 27
- Journal Issue
- 6
- Series
- J. Struct. Chem. (Engl. Transl.).
- Journal Page Range
- 855-859
- ISSN
- 0022-4766
- CODEN
- JSTCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19033905
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Translation
- Descriptors DEI
- ATOMIC IONS; ATOMIC MODELS; ATOMS; CARBON; CARBON IONS; CHARGE DISTRIBUTION; ELECTRON CORRELATION; ELECTRON DENSITY; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; GROUND STATES; IONIZATION POTENTIAL; OSCILLATOR STRENGTHS; POTENTIALS; QUANTUM MECHANICS; SPIN ORIENTATION; VARIATIONAL METHODS
- Descriptors DEC
- CHARGED PARTICLES; CORRELATIONS; ELEMENTS; ENERGY LEVELS; IONS; MATHEMATICAL MODELS; MECHANICS; NONMETALS; ORIENTATION
Optional Information
- Notes
- Translated from Zh. Strukt. Khim.; 27: No. 6, 13-17(Nov-Dec 1986).