ISTPC/2024/postHF.md
2024-06-17 10:43:14 +02:00

986 B

Post Hartree-Fock Methods

  1. Introduction
  • Correlation energy
  • Notations
  • Outlines
  1. Configuration Interaction (CI)
  • CI wave function ansatz
  • Excited determinants
  • Truncated CI and Pople diagram
  • Size of FCI space
  • CI energy and eigenvalue problem
  • Structure of the CI matrix
  • Slater-Condon rules
  • Size consistency
  1. Perturbation Theory (PT)
  • Formal Rayleigh-Schrodinger PT
  • Expression of 2nd-order energy and 1st-order wave function
  • Moller-Plesset PT up to 2nd order
  • Pople diagram and convergence
  • Computation of MP2 correlation energy (with AO-to-MO transformation)
  1. Coupled Cluster (CC)
  • CC wave function ansatz
  • Wave operator, excitation operators, etc
  • CC vs CI: cluster analysis
  • Formal CC theory
  • CC energy
  • Pople diagram
  • Variational CC
  • Unitary CC
  • Similarity-transformed Hamiltonian
  • BCH expansion and amplitude/energy equations
  • Computation of CCD energy and amplitudes