Correlated N Particle States Totally Determined by One Particle

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Description

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

Sujets

• Pennsylvania State University

Informations

• Publié par: pefav
• Nombre de lectures: 10
• Langue: English

Extrait

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

B. Weiner Department of Physics, Pennsylvania State University

¾ Single 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