From ccffc71618e0f86d3ec53ede2976425a0ff3e5f0 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 17 Jun 2024 10:43:14 +0200 Subject: [PATCH] md files for outlines --- 2024/GFQC.md | 3 +++ 2024/postHF.md | 39 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 42 insertions(+) create mode 100644 2024/GFQC.md create mode 100644 2024/postHF.md diff --git a/2024/GFQC.md b/2024/GFQC.md new file mode 100644 index 0000000..8fcd4b7 --- /dev/null +++ b/2024/GFQC.md @@ -0,0 +1,3 @@ +# Green's Functions in Quantum Chemistry + +1. diff --git a/2024/postHF.md b/2024/postHF.md new file mode 100644 index 0000000..4605072 --- /dev/null +++ b/2024/postHF.md @@ -0,0 +1,39 @@ +# Post Hartree-Fock Methods + +1. Introduction + - Correlation energy + - Notations + - Outlines + +2. 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 + +3. 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) + +4. 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 + + +