diff --git a/benzene.bib b/benzene.bib index 3ac5871..dde4e3b 100644 --- a/benzene.bib +++ b/benzene.bib @@ -1,13 +1,36 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-08-24 16:21:19 +0200 +%% Created for Pierre-Francois Loos at 2020-08-25 18:15:28 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{Eriksen_2019b, + Author = {J. J. Eriksen and J. Gauss}, + Date-Added = {2020-08-25 18:14:27 +0200}, + Date-Modified = {2020-08-25 18:15:20 +0200}, + Doi = {10.1021/acs.jpclett.9b02968}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {7910--7915}, + Title = {Generalized Many-Body Expanded Full Configuration Interaction Theory}, + Volume = {27}, + Year = {2019}} + +@article{Eriksen_2017, + Author = {J. J. Eriksen and F. Lipparini and J. Gauss}, + Date-Added = {2020-08-25 18:12:46 +0200}, + Date-Modified = {2020-08-25 18:13:55 +0200}, + Doi = {10.1021/acs.jpclett.7b02075}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {4633--4639}, + Title = {Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02075}} + @article{Sauer_2009, Author = {Sauer, Stephan P. A. and Schreiber, Marko and Silva-Junior, Mario R. and Thiel, Walter}, Date-Added = {2020-08-24 16:15:18 +0200}, @@ -18,7 +41,8 @@ Pages = {555--564}, Title = {Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3}, Volume = {5}, - Year = {2009}} + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct800256j}} @article{Schreiber_2008, Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.}, @@ -29,7 +53,8 @@ Pages = {134110}, Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3}, Volume = 128, - Year = 2008} + Year = 2008, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}} @article{Silva-Junior_2010a, Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.}, @@ -40,7 +65,8 @@ Pages = {104103}, Title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction}, Volume = 129, - Year = 2008} + Year = 2008, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2973541}} @article{Silva-Junior_2010b, Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.}, @@ -51,7 +77,8 @@ Pages = {453--465}, Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2}, Volume = 108, - Year = 2010} + Year = 2010, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}} @article{Silva-Junior_2010c, Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.}, @@ -62,7 +89,8 @@ Pages = {174318}, Title = {Benchmarks of Electronically Excited States: Basis Set Effecs on {{CASPT2}} Results}, Volume = 133, - Year = 2010} + Year = 2010, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}} @article{Boys_1960, Author = {J. M. Foster and S. F. Boys}, @@ -424,10 +452,10 @@ Year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.121.113001}} -@article{Eriksen_2019, +@article{Eriksen_2019a, Author = {J. J. Eriksen and J. Gauss}, Date-Added = {2020-08-16 13:35:02 +0200}, - Date-Modified = {2020-08-16 13:35:51 +0200}, + Date-Modified = {2020-08-25 18:15:28 +0200}, Doi = {10.1021/acs.jctc.9b00456}, Journal = {J. Chem. Theory Comput.}, Pages = {4873}, diff --git a/benzene.nb b/benzene.nb index daf204c..2eef521 100644 --- a/benzene.nb +++ b/benzene.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 967358, 18303] +NotebookDataLength[ 967360, 18303] NotebookOptionsPosition[ 962105, 18206] -NotebookOutlinePosition[ 962498, 18222] -CellTagsIndexPosition[ 962455, 18219] +NotebookOutlinePosition[ 962499, 18222] +CellTagsIndexPosition[ 962456, 18219] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -18206,7 +18206,7 @@ Cell[BoxData[ }, WindowSize->{1184, 1394}, WindowMargins->{{0, Automatic}, {Automatic, 0}}, -FrontEndVersion->"12.1 for Mac OS X x86 (64-bit) (June 19, 2020)", +FrontEndVersion->"12.1 for Mac OS X x86 (64-bit) (March 13, 2020)", StyleDefinitions->"Default.nb", ExpressionUUID->"ad7ac4fb-d7dd-4a37-9960-87ba52ede3bd" ] @@ -18253,51 +18253,51 @@ Cell[485078, 9144, 253860, 4746, 584, 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groups around the world to contribute to this endeavour. In addition to coupled cluster theory with singles, doubles, triples, and quadruples (CCSDTQ), \cite{Oliphant_1991,Kucharski_1992} a large panel of highly-accurate, emerging electronic structure methods were considered: - (i) the many-body expansion FCI (MBE-FCI), \cite{Eriksen_2018,Eriksen_2019} + (i) the many-body expansion FCI (MBE-FCI), \cite{Eriksen_2017,Eriksen_2018,Eriksen_2019a,Eriksen_2019b} (ii) three SCI methods including a second-order perturbative correction (ASCI, \cite{Tubman_2016,Tubman_2018,Tubman_2020} iCI, \cite{Liu_2016} and SHCI \cite{Holmes_2016,Holmes_2017,Sharma_2017}), (iii) a selected coupled-cluster theory method which also includes a second-order perturbative correction (FCCR), \cite{Xu_2018} (iv) the density-matrix renornalization group approach (DMRG), \cite{White_1992} and @@ -69,7 +69,7 @@ Soon after, Lee \textit{et al.}~reported phaseless auxiliary-field quantum Monte % The system The target application is the non-relativistic frozen-core correlation energy of the ground state of the benzene molecule in the cc-pVDZ basis. -The geometry of benzene has been computed at the MP2/6-31G* level and it can be found in the supporting information of Ref.~\onlinecite{Eriksen_2020}. +The geometry of benzene has been computed at the MP2/6-31G* level and it can be found in the supporting information of Ref.~\onlinecite{Eriksen_2020} alongside its nuclear repulsion and Hartree-Fock energies. This corresponds to an active space of 30 electrons and 108 orbitals, \ie, the Hilbert space of benzene is of the order of $10^{35}$ Slater determinants. Needless to say that this size of Hilbert space cannot be tackled by exact diagonalization with current architectures. The correlation energies reported in Ref.~\onlinecite{Eriksen_2020} are gathered in Table \ref{tab:energy} alongside the best ph-AFQMC estimate from Ref.~\onlinecite{Lee_2020} based on a CAS(6,6) trial wave function. @@ -91,6 +91,7 @@ The outcome of this work is nicely summarized in the abstract of Ref.~\onlinecit CCSDTQ & $-862.4$ & \onlinecite{Eriksen_2020} \\ DMRG & $-862.8(7)$ & \onlinecite{Eriksen_2020} \\ FCCR(2) & $-863.0$ & \onlinecite{Eriksen_2020} \\ + MBE-FCI & $-863.0$ & \onlinecite{Eriksen_2020} \\ CAD-FCIQMC & $-863.4$ & \onlinecite{Eriksen_2020} \\ AS-FCIQMC & $-863.7(3)$ & \onlinecite{Eriksen_2020} \\ SHCI & $-864.2(2)$ & \onlinecite{Eriksen_2020} \\