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add biblio file

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Julien Toulouse 2019-12-04 22:03:38 +01:00
parent 6e9ff5639b
commit 975c61665e
2 changed files with 15086 additions and 7 deletions
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Manuscript/biblio.bib Normal file
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Manuscript/srDFT_SC.tex
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@ -289,12 +289,7 @@ In the general context of multiconfigurational DFT, this finding shows that one
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\section{Introduction}
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The main goal of quantum chemistry is to propose reliable theoretical tools to explore the rich area of chemistry.
The accurate computation of the electronic structure of molecular systems plays a central role in the development of methods in quantum chemistry,
but despite intense developments, no definitive solution to that problem have been found.
The theoretical challenge to be overcome falls back in the category of the quantum many-body problem due the intrinsic quantum nature
of the electrons and the coulomb repulsion between them, inducing the so-called electronic correlation problem.
Tackling this problem translates into solving the Schroedinger equation for a $N$~-~electron system, and two roads have emerged to approximate the solution to this formidably complex mathematical problem: the wave function theory (WFT) and density functional theory (DFT).
The general goal of quantum chemistry is to provide reliable theoretical tools to explore the rich area of chemistry. More specifically, developments in quantum chemistry primarily aim at accurately computing the electronic structure of molecular systems, but despite intense developments, no definitive solution to this problem has been found. The theoretical challenge to tackle belongs to the quantum many-body problem, due the intrinsic quantum nature of the electrons and the Coulomb repulsion between them. This so-called electronic correlation problem corresponds to finding a solution to the Schr\"odinger equation for a $N$-electron system, and two main roads have emerged to approximate this solution: wave-function theory (WFT) and density-functional theory (DFT).
Although both WFT and DFT spring from the same equation, their formalisms are very different as the former deals with the complex
$N$~-~body wave function whereas the latter handles the much simpler one~-~body density.
In its Kohn-Sham (KS) formulation, the computational cost of DFT is very appealing as it can be recast in a mean-field procedure.
@ -865,6 +860,6 @@ Also, it is shown that the basis set correction gives substantial differential c
Finally, regarding the computational cost of the present approach, it should be stressed (see supplementary materials) that it is minor with respect to WFT methods for all systems and basis set studied here. We believe that such approach is a significant step towards calculations near the CBS limit for strongly correlated systems.
\bibliography{srDFT_SC}
\bibliography{srDFT_SC,biblio}
\end{document}