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Anthony Scemama 2019-11-18 10:34:11 +01:00
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Manuscript/ExPerspective.bib
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@ -1793,3 +1793,14 @@
Url = {https://arxiv.org/abs/1311.6244}, Url = {https://arxiv.org/abs/1311.6244},
Year = {2013}, Year = {2013},
Bdsk-Url-1 = {https://arxiv.org/abs/1311.6244}} Bdsk-Url-1 = {https://arxiv.org/abs/1311.6244}}
@book{Pen19,
author = {Peng, Ivy B. and Gokhale, Maya B. and Green, Eric W.},
title = {{System evaluation of the Intel optane byte-addressable NVM}},
year = {2019},
month = {Sep},
isbn = {978-1-4503-7206-0},
publisher = {ACM},
doi = {10.1145/3357526.3357568}
}

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Manuscript/ExPerspective.tex
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@ -1,4 +1,4 @@
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-2} \documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,pifont,wrapfig,multirow} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,pifont,wrapfig,multirow}
\usepackage[T1]{fontenc} \usepackage[T1]{fontenc}
@ -329,9 +329,7 @@ with respect to integral-driven algorithms.
The first important element making these algorithms efficient is the introduction of new bit manipulation instructions (BMI) in the hardware that enable an extremely fast evaluation of Slater-Condon rules\cite{Sce13b} for the direct calculation of The first important element making these algorithms efficient is the introduction of new bit manipulation instructions (BMI) in the hardware that enable an extremely fast evaluation of Slater-Condon rules\cite{Sce13b} for the direct calculation of
the Hamiltonian matrix elements over arbitrary determinants. the Hamiltonian matrix elements over arbitrary determinants.
Then massive parallelism can be harnessed to compute the second-order perturbative correction with semi-stochatic algorithms,\cite{Gar17b,Sha17} and perform the sparse matrix multiplications required in Davidson's algorithm to find the eigenvectors associated with the lowest eigenvalues. Then massive parallelism can be harnessed to compute the second-order perturbative correction with semi-stochatic algorithms,\cite{Gar17b,Sha17} and perform the sparse matrix multiplications required in Davidson's algorithm to find the eigenvectors associated with the lowest eigenvalues.
Storing Block-Davidson methods can require a large amount of memory, and the recent introduction of byte-addressable non-volatile memory as a new tier in the memory hierarchy\cite{Pen19} will enable SCI calculations on larger molecules.
%A major drawback of determinant-driven algorithms is that they make random accesses to the electron repulsion integrals (ERI) expressed in the basis of MOs.
%Therefore, to make the implementation efficient it is desirable to have all the ERI in memory, which limits the applicability of the method.
The next generation of supercomputers is going to generalize the presence of accelerators (graphical processing units, GPUs), leading to a new software crisis. The next generation of supercomputers is going to generalize the presence of accelerators (graphical processing units, GPUs), leading to a new software crisis.
Fortunately, some authors have already prepared this transition.\cite{Dep11,Kim18,Sny15,Ufi08,Kal17} } Fortunately, some authors have already prepared this transition.\cite{Dep11,Kim18,Sny15,Ufi08,Kal17} }