Natural Orbitals from Generalized Sturmian Calculations

John Scales Avery; James Emil Avery

Natural Orbitals from Generalized Sturmian Calculations

11 Citationer (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

Originalsprog	Engelsk
Bogserie	Advances in Quantum Chemistry
Vol/bind	43
Sider (fra-til)	207-216
ISSN	0065-3276
Status	Udgivet - 2003

Emneord

Det Natur- og Biovidenskabelige Fakultet
atomspektre
Sturm-baser
den generalisede Sturm-metode
naturlige orbitaler
elektrontæthed
kvantekemi

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http://www.sciencedirect.com/science/article/B7CSN-4B5PHNB-6/2/9a6b109c12b19da819e304402519d214

Citationsformater

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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",

volume = "43",

pages = "207--216",

journal = "Advances in Quantum Chemistry",

issn = "0065-3276",

publisher = "Academic Press",

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TY - JOUR

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

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