Density functional calculation of many-electron systems in Cartesian coordinate grid
β Scribed by Amlan K. Roy
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 188 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0259-9791
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π SIMILAR VOLUMES
Assuming the ground state wavefunction, #,, , of a boson fluid is known, and writing the excited state wavefunctions in the form F/J,, , a linear eigenvalue equation of the form l?F = tPF is obtained, where E0 + E is the excited state energy, E0 is the ground state energy, and His a non-hermitian op
Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function
## Abstract A method of calculation of the correlation energy is proposed, which includes the superposition of configurations and the two particle approach. This method is based on the density matrix formalism. The approximate, but __N__βrepresentable expressions for the reduced density matrices ar