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Data/benzene.dat
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# R CCSD(T) Stochastic CCSD(T)
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#---------------------------------------------------------
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1.55 -2099.590506349950 -2099.58900041 1.2867E-03
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1.65 -2099.671184187604 -2099.67111214 1.4130E-03
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1.75 -2099.720045862965 -2099.72247666 1.8605E-03
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1.85 -2099.747811193906 -2099.74783889 1.7384E-03
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1.95 -2099.761752030920 -2099.76294620 1.5644E-03
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2.05 -2099.766727898670 -2099.76607775 1.6396E-03
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2.15 -2099.765956694308 -2099.76889281 2.0352E-03
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2.25 -2099.761562105614 -2099.76003424 1.4932E-03
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2.35 -2099.754944906474 -2099.75495657 1.8955E-03
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2.45 -2099.747028328725 -2099.74878665 1.8202E-03
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2.55 -2099.738451107727 -2099.73743548 1.6473E-03
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2.65 -2099.729597826175 -2099.73119406 1.7203E-03
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# CuCl dissociation curve
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# -----------------------
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#
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# ====== ==================== ================ ============
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# R CCSD(T) Stochastic(1%) Error
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# ====== ==================== ================ ============
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1.55 -2099.590506349950 -2099.58900041 1.2867E-03
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1.65 -2099.671184187604 -2099.67111214 1.4130E-03
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1.75 -2099.720045862965 -2099.72247666 1.8605E-03
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1.85 -2099.747811193906 -2099.74783889 1.7384E-03
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1.95 -2099.761752030920 -2099.76294620 1.5644E-03
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2.05 -2099.766727898670 -2099.76607775 1.6396E-03
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2.15 -2099.765956694308 -2099.76889281 2.0352E-03
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2.25 -2099.761562105614 -2099.76003424 1.4932E-03
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2.35 -2099.754944906474 -2099.75495657 1.8955E-03
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2.45 -2099.747028328725 -2099.74878665 1.8202E-03
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2.55 -2099.738451107727 -2099.73743548 1.6473E-03
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2.65 -2099.729597826175 -2099.73119406 1.7203E-03
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# ====== ==================== ================ ============
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Data/max_data.dat
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# DZ: AMD EPYC
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1 266. 0.1015625
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2 133.202792882919 0.203125
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4 68.3963158130646 0.40625
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8 35.3168480396271 0.8125
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16 17.4276471138000 1.625
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24 11.5433599948883
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28 10.3698871135712
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32 9.43897294998169 3.25 12.1150507926941
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40 8.34011387825012
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48 7.40271902084351
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56 6.72331714630127
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64 6.40971302986145 6.5
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# Wall-clock time for benzene, cc-pVDZ
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# AMD EPYC
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# ===== ================= ====================
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# Cores Seconds Arithmetic intensity
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# ===== ================= ====================
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1 266.065728473472 0.1015625
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2 133.202792882919 0.203125
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4 68.3963158130646 0.40625
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8 35.3168480396271 0.8125
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16 17.4276471138000 1.625
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24 11.5433599948883
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28 10.3698871135712
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32 9.43897294998169 3.25
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40 8.34011387825012
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48 7.40271902084351
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56 6.72331714630127
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64 6.40971302986145 6.5
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# ===== ================= ====================
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# DZ: ARM Q80
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1 740.99828964984044 0.109375
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2 368.10031103389338 0.21875
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4 183.47006468195468 0.4375
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8 92.296218489762396 0.875
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16 47.492009534966201 1.75
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24 32.694960118737072 2.625
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32 25.408835886977613 3.5
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40 21.404467605985701 4.375
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48 19.549200831912458 5.25
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56 18.556575596332550 6.125 # Max
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64 18.981703117024153 7.0
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68 21.941064534708858 7.4375
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72 27.031634503975511 7.87
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76 32.015603828709573 8.3125
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80 39.939096361864358 8.75
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# ARM Q80
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# ===== ================= ====================
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# Cores Seconds Arithmetic intensity
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# ===== ================= ====================
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1 740.9982896498404 0.109375
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2 368.1003110338933 0.21875
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4 183.4700646819546 0.4375
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8 92.29621848976239 0.875
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16 47.49200953496620 1.75
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24 32.69496011873707 2.625
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32 25.40883588697761 3.5
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40 21.40446760598570 4.375
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48 19.54920083191245 5.25
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56 18.55657559633255 6.125 # Max
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64 18.98170311702415 7.0
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68 21.94106453470885 7.4375
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72 27.03163450397551 7.87
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76 32.01560382870957 8.3125
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80 39.93909636186435 8.75
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# ===== ================= ====================
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@ -5,4 +5,4 @@ BUILD=build
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inkscape --export-type=pdf $<
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$(BUILD)/$(TEX).pdf: $(TEX).tex $(wildcard *.pdf) $(wildcard *.bib) buckets.pdf
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latexmk -shell-escape -pdf -outdir=$(BUILD) $(TEX)
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latexmk -shell-escape -pdf $(TEX)
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@ -549,7 +549,7 @@ swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/Qua
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year = {2021}
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}
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@article{Gaussian.based.James.2017,
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@article{GaussianBasedJames2017,
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author = {James McClain and Qiming Sun and Garnet Kin-Lic Chan and Timothy C. Berkelbach},
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doi = {10.1021/acs.jctc.7b00049},
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eprint = {1701.04832v1},
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@ -577,4 +577,4 @@ swh:1:dir:6d82ae7ac757c78d7720dd89dfa52d7a453d2f68;origin=https://github.com/Qua
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issn = {1539-0756},
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publisher = {American Physical Society},
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doi = {10.1103/RevModPhys.71.1267}
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}
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}
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@ -120,7 +120,7 @@ that were previously computationally prohibitive.
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Coupled cluster (CC) theory is an accurate quantum mechanical approach widely used in computational chemistry to describe the electronic structure of atoms and molecules.\cite{Cizek_1966,Cizek_1969,Paldus_1992}
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In recent years, CC theories for both ground state and excited states
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have received considerable attention in the context of material
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science due to its good balance between accuracy and computational cost.\cite{APeriodicEquaGallo2021,Gaussian.based.James.2017}
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science due to its good balance between accuracy and computational cost.\cite{APeriodicEquaGallo2021,GaussianBasedJames2017}
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CC offers a systematic and rigorous framework for accurate predictions of molecular properties and reactions by accounting for electron correlation effects beyond the mean-field approximation.
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The CC framework starts with a parameterized wave function, typically referred to as the CC wave function, which is expressed as an exponential series of particle-hole excitation operators acting on a reference state:
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\begin{equation}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section*{Data availability statement}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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The data that supports the findings of this study are available within
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the article and its supplementary material.
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The data used to produce all the plots is available at \url{https://zenodo.org/doi/10.5281/zenodo.11302501}.
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%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{stochastic_triples}
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