Correlated N Particle States Totally Determined by One Particle

Correlated N Particle States Totally Determined by One Particle

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English

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Correlated N-Particle States Totally Determined by One Particle Generalized Spin Orbitals B. Weiner Department of Physics, Pennsylvania State University

independent particle

particle model ?

generalized spin

design reactions

can often

reactions ?

electron- electron correlation

particle states

Publié par

Langue

English

Pennsylvania State University

Correlated N-Particle States Totally Determined by One Particle Generalized Spin Orbitals

B. Weiner Department of Physics, Pennsylvania State University

¾Single Particle Model

¾

Motivation

Definition

First Order Reduced Density Operator model?

Antisymmetrized Geminal Power (AGP) States

Determined by single particle states

Canonical representation and reduced density operators

Correlated

¾Optimization

Generalized Fock Operator

Ionization energies

Total energy in terms of one particle energies

¾Correlated One Particle Model

Why is the Independent Particle Model So useful?

⇓ Orbitals⇔Electrons

⇓ Pictures of Molecules

¾Understand

⇓

properties

¾Predict and design reactions

¾Design materials and drugs

However

The Independent Particle Model can often predict incorrect

Properties Reactions Structures

Due to the absence of electron-electron correlation effects

Thus we want a one

electron↔orbital model that describes correlation effects