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Correlated N Particle States Totally Determined by One Particle

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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


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Language English
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?
OrbitalsElectrons
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
electronorbital model that describes correlation effects