Natural Orbitals from Generalized Sturmian Calculations
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
The generalized Sturmian method is a direct configuration interaction method
for solving the Schr\"odinger equation of a many-electron system.
The configurations in the basis set
are solutions to an approximate Schr\"odinger equation
with a weighted potential $\beta_\nu V_0({\bf x})$, the weighting factors $\beta_\nu$
being chosen in such a way as to make the set of solutions isoenergetic.
The method is illustrated by calculation of atomic excited states and used to generate
natural orbitals
Originalsprog | Engelsk |
---|---|
Bogserie | Advances in Quantum Chemistry |
Vol/bind | 43 |
Sider (fra-til) | 207-216 |
ISSN | 0065-3276 |
Status | Udgivet - 2003 |
- Det Natur- og Biovidenskabelige Fakultet - atomspektre, Sturm-baser, den generalisede Sturm-metode, naturlige orbitaler, elektrontæthed, kvantekemi
Forskningsområder
ID: 119018