From 59a7fb84dca58e2ec2654da20aed528e5b1762f9 Mon Sep 17 00:00:00 2001 From: rdcunha Date: Thu, 20 Feb 2020 15:01:39 -0500 Subject: [PATCH 1/7] Update README.md --- Project#14/README.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/Project#14/README.md b/Project#14/README.md index 7d36425..a42a412 100644 --- a/Project#14/README.md +++ b/Project#14/README.md @@ -1 +1,15 @@ # Project #14: Excited Electronic States: EOM-CCSD + +Description of EOM-CCSD + +## Step 1: Obtain CCSD T-amplitudes + +You require the converged T-amplitudes generated in [Project # 5](../Project%2305). You should also import the one- and two-electron components of the Hamiltonian. + +## Step 2: Create matrix elements of the similarity-transformed Hamiltonian + +< Hamiltonian fig here > + +## Step 3: Diagonalize the similarity-transformed Hamiltonian + +## Bonus step: Left hand eigenvectors and oscillator strengths From 3dbcb3e2185aa8347d884272000fe584ae116f8c Mon Sep 17 00:00:00 2001 From: rdcunha Date: Thu, 20 Feb 2020 15:08:12 -0500 Subject: [PATCH 2/7] add Hbar fig1 --- Project#14/figures/so_sim_trans_H.png | Bin 0 -> 19115 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 Project#14/figures/so_sim_trans_H.png diff --git a/Project#14/figures/so_sim_trans_H.png b/Project#14/figures/so_sim_trans_H.png new file mode 100644 index 0000000000000000000000000000000000000000..fdd7d5c321a3bf467d6e6bcce1efb4ffb485652e GIT binary patch literal 19115 zcmZs@bzIZ!_diZgYM_89jiM+aD4hdA1%ZL2l0yWfyBQrK(j6nDb4Uy%M<^gE4TCWx zMvtx$U+(*U-|xro^ZR`M*=u{nxz6)k=bS5E=eY5^}Lz 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b/Project#14/README.md index a42a412..eb24c10 100644 --- a/Project#14/README.md +++ b/Project#14/README.md @@ -8,7 +8,7 @@ You require the converged T-amplitudes generated in [Project # 5](../Project%230 ## Step 2: Create matrix elements of the similarity-transformed Hamiltonian -< Hamiltonian fig here > +![Hbar](./figures/so_sim_trans_H.png) ## Step 3: Diagonalize the similarity-transformed Hamiltonian From 9051c01bf15200ac2899d0b8937e6d9e6272f030 Mon Sep 17 00:00:00 2001 From: Benjamin G Peyton Date: Thu, 20 Feb 2020 15:17:57 -0500 Subject: [PATCH 4/7] Update README.md Change hbar size --- Project#14/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project#14/README.md b/Project#14/README.md index eb24c10..ecd7c09 100644 --- a/Project#14/README.md +++ b/Project#14/README.md @@ -8,7 +8,7 @@ You require the converged T-amplitudes generated in [Project # 5](../Project%230 ## Step 2: Create matrix elements of the similarity-transformed Hamiltonian -![Hbar](./figures/so_sim_trans_H.png) + ## Step 3: Diagonalize the similarity-transformed Hamiltonian From 39a5577529964b09718141948fba881ac608a09b Mon Sep 17 00:00:00 2001 From: rdcunha Date: Sun, 23 Feb 2020 19:00:38 -0500 Subject: [PATCH 5/7] Add references --- Project#14/README.md | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/Project#14/README.md b/Project#14/README.md index ecd7c09..6a4369d 100644 --- a/Project#14/README.md +++ b/Project#14/README.md @@ -1,6 +1,7 @@ # Project #14: Excited Electronic States: EOM-CCSD Description of EOM-CCSD +An overview of the equation of motion coupled-cluster method is given in [1](#f1). ## Step 1: Obtain CCSD T-amplitudes @@ -8,8 +9,17 @@ You require the converged T-amplitudes generated in [Project # 5](../Project%230 ## Step 2: Create matrix elements of the similarity-transformed Hamiltonian +The similarity-transformed Hamiltonian may be written as: + +in terms of sums over one-body, two-body and higher terms. These terms can then be found via the BCH expansion of the similarity-transformed Hamiltonian, in terms of converged T-amplitudes and one- and two-electron components of the Hamiltonian. + ## Step 3: Diagonalize the similarity-transformed Hamiltonian ## Bonus step: Left hand eigenvectors and oscillator strengths + +### References +1: Stanton, J. F.; Bartlett, R. J. "The Equation of Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities, and Excited State Properties." *J. Chem. Phys.* **10** , 981 (1993). [(return to text)](#r1) + +2: Zuev, D.; Vecharynski, E.; Yang, C.; Orms, N.; Krylov, A. I. "New Algorithms for Iterative Matrix-Free Eigensolvers in Quantum Chemistry." *J. Comput. Chem.* **36 (5)**, 273–284 (2015). [(return to text)](#r2) From b88f35e4c7aa60201771844d327dbe5b9c7d78c4 Mon Sep 17 00:00:00 2001 From: rdcunha Date: Tue, 25 Feb 2020 13:04:25 -0500 Subject: [PATCH 6/7] add BCH png --- Project#14/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project#14/README.md b/Project#14/README.md index 6a4369d..58940f8 100644 --- a/Project#14/README.md +++ b/Project#14/README.md @@ -13,7 +13,7 @@ The similarity-transformed Hamiltonian may be written as: -in terms of sums over one-body, two-body and higher terms. These terms can then be found via the BCH expansion of the similarity-transformed Hamiltonian, in terms of converged T-amplitudes and one- and two-electron components of the Hamiltonian. +in terms of sums over one-body, two-body and higher terms. These terms can then be found via the BCH expansion of the similarity-transformed Hamiltonian, in terms of converged T-amplitudes and one- and two-electron components of the Hamiltonian. A table of terms can be found in the paper by Stanton and Bartlett.[2](#f2) ## Step 3: Diagonalize the similarity-transformed Hamiltonian From fa08288dbff21a6146383cfac8299494f8121acd Mon Sep 17 00:00:00 2001 From: rdcunha Date: Tue, 25 Feb 2020 13:04:49 -0500 Subject: [PATCH 7/7] add BCH png --- Project#14/figures/BCH_expansion.png | Bin 0 -> 31090 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 Project#14/figures/BCH_expansion.png diff --git a/Project#14/figures/BCH_expansion.png b/Project#14/figures/BCH_expansion.png new file mode 100644 index 0000000000000000000000000000000000000000..3ae19f67f54a4c469a19e308c955b3d6564ec10b GIT binary patch literal 31090 zcmZ_0by!+@-h` zhs!zV-uvGB-o5`szBMyz_E`4*&6-4OYbp}}X@F>GXauS%3c6@$SPGAydjU9)uXA+< zYmaZ}Ub@P1XjP+hJ7{P!XsQab`o8FUxwtdtidTP2Q^o@zOobO*Y?G{K%*+LlmNzq1e!Z`?MlvMKGC;EV`lspPSraJE;nQ?QAjiWTC?jH*(#&o>vrRlC7s z!#P=Ef)@=Ad4dj07wuy7`aiZqn6=^6Ch;4}D)8b*YhH_|k8(1@Tw&HP$-T>KzPZO7F@#<1 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