Natural Orbitals from Generalized Sturmian Calculations

John Scales Avery; James Emil Avery

Natural Orbitals from Generalized Sturmian Calculations

11 Citations (Scopus)

Abstract

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

Original language	English
Book series	Advances in Quantum Chemistry
Volume	43
Pages (from-to)	207-216
ISSN	0065-3276
Publication status	Published - 2003

Keywords

Faculty of Science
atomic spectra
Sturmian bases
generalized Sturmian method
natural orbitals
electron density
quantum chemistry

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Cite this

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abstract = "The generalized Sturmian method is a direct configuration interaction methodfor solving the Schr\{"}odinger equation of a many-electron system. The configurations in the basis setare solutions to an approximate Schr\{"}odinger equationwith 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 generatenatural orbitals",

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author = "Avery, {John Scales} and Avery, {James Emil}",

year = "2003",

language = "English",

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pages = "207--216",

journal = "Advances in Quantum Chemistry",

issn = "0065-3276",

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T1 - Natural Orbitals from Generalized Sturmian Calculations

AU - Avery, John Scales

AU - Avery, James Emil

PY - 2003

Y1 - 2003

N2 - The generalized Sturmian method is a direct configuration interaction methodfor solving the Schr\"odinger equation of a many-electron system. The configurations in the basis setare solutions to an approximate Schr\"odinger equationwith 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 generatenatural orbitals

AB - The generalized Sturmian method is a direct configuration interaction methodfor solving the Schr\"odinger equation of a many-electron system. The configurations in the basis setare solutions to an approximate Schr\"odinger equationwith 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 generatenatural orbitals

KW - Faculty of Science

KW - atomspektre

KW - Sturm-baser

KW - den generalisede Sturm-metode

KW - naturlige orbitaler

KW - elektrontæthed

KW - kvantekemi

KW - atomic spectra

KW - Sturmian bases

KW - generalized Sturmian method

KW - natural orbitals

KW - electron density

KW - quantum chemistry

M3 - Journal article

SN - 0065-3276

VL - 43

SP - 207

EP - 216

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

ER -

Natural Orbitals from Generalized Sturmian Calculations

Abstract

Keywords

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