From 832d8ce90450b3cd008b85f6c66ef864166de64d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 6 Mar 2022 15:13:41 +0100 Subject: [PATCH] abstract --- Manuscript/seniority.tex | 8 ++++---- excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu | 2 -- excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu | 2 -- 3 files changed, 4 insertions(+), 8 deletions(-) diff --git a/Manuscript/seniority.tex b/Manuscript/seniority.tex index 9dc37eb..6b678c7 100644 --- a/Manuscript/seniority.tex +++ b/Manuscript/seniority.tex @@ -64,13 +64,13 @@ % Abstract \begin{abstract} -%aimed at recovering both static and dynamic correlation, +%Aiming at recovering both static and dynamic correlation, We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), -where the degree of excitation (with respect to a given reference) and the seniority number (number of unpaired electrons) are combined in a single hierarchy parameter. -The key appealing feature of hCI is that each level of the hierarchy accounts for all classes of determinants that share the same scaling with the system size. +where the excitation degree (with respect to a given reference determinant) and the seniority number (\ie, the number of unpaired electrons) are combined in a single hierarchy parameter \titou{in order to recover both static and dynamic correlations at a similar rate?} +The key appealing feature of hCI is that each hierarchy level accounts for all classes of determinants that share the same scaling with system size. %number of electrons and basis functions. %In this way, it accounts for low-seniority high-excitation determinants lacking in excitation-based CI, while keeping the same computational scaling with system size. -By surveying the dissociation of multiple molecular systems, we found that the overall performance of hCI usually exceeds or at least parallels that of excitation-based CI. +By surveying the dissociation of multiple molecular systems, we found that the overall performance of hCI usually exceeds or, at least, parallels that of excitation-based CI. %By surveying the dissociation of multiple molecular systems, we examined how fast hCI and their excitation-based and seniority-based parents converge as we step up towards the exact full CI limit. %The overall performance of hCI usually exceeds or at least parallels that of excitation-based CI. %For small systems and basis sets, doubly-occupied CI (the first level of seniority-based CI) often remains the best option, but becomes impractical for larger systems or basis sets, and for higher accuracy. diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu index 978ca06..bec5d20 100644 --- a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_2.gnu @@ -6,8 +6,6 @@ filename2 = 'map_seniority_vs_excitation_state_2.dat' set zrange[0.0:5.0] -set terminal wxt enhanced size 400,600 - unset key set ticslevel 0 diff --git a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu index 8c530ec..a8c3442 100644 --- a/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu +++ b/excitation_energies/C2_aug-cc-pvdz/GS_HF/plot_state_3.gnu @@ -6,8 +6,6 @@ filename2 = 'map_seniority_vs_excitation_state_3.dat' set zrange[0.0:6.0] -set terminal wxt enhanced size 400,600 - unset key set ticslevel 0