done
This commit is contained in:
parent
be53bd79a2
commit
da5f3210ce
|
|
@ -1,13 +1,55 @@
|
|||
%% This BibTeX bibliography file was created using BibDesk.
|
||||
%% http://bibdesk.sourceforge.net/
|
||||
|
||||
%% Created for Pierre-Francois Loos at 2020-08-20 10:30:22 +0200
|
||||
%% Created for Pierre-Francois Loos at 2020-08-20 13:13:29 +0200
|
||||
|
||||
|
||||
%% Saved with string encoding Unicode (UTF-8)
|
||||
|
||||
|
||||
|
||||
@article{Scuseria_1989,
|
||||
Author = {G. E. Scuseria and H. F. Schaefer III},
|
||||
Date-Added = {2020-08-20 13:12:34 +0200},
|
||||
Date-Modified = {2020-08-20 13:13:25 +0200},
|
||||
Doi = {10.1063/1.455827},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {3700-3703},
|
||||
Title = {Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration-interaction (QCISD)?},
|
||||
Volume = {90},
|
||||
Year = {1989}}
|
||||
|
||||
@article{Scuseria_1988,
|
||||
Author = {G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III},
|
||||
Date-Added = {2020-08-20 13:11:43 +0200},
|
||||
Date-Modified = {2020-08-20 13:12:29 +0200},
|
||||
Doi = {10.1063/1.455269},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {7382--7387},
|
||||
Title = {An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations},
|
||||
Volume = {89},
|
||||
Year = {1988}}
|
||||
|
||||
@article{Cizek_1969,
|
||||
Author = {J. Cizek},
|
||||
Date-Added = {2020-08-20 13:07:49 +0200},
|
||||
Date-Modified = {2020-08-20 13:10:49 +0200},
|
||||
Doi = {10.1002/9780470143599},
|
||||
Journal = {Adv. Chem. Phys.},
|
||||
Pages = {35},
|
||||
Volume = {14}}
|
||||
|
||||
@article{Purvis_1982,
|
||||
Author = {G. D. Purvis III and R. J. Bartlett},
|
||||
Date-Added = {2020-08-20 13:06:17 +0200},
|
||||
Date-Modified = {2020-08-20 13:07:06 +0200},
|
||||
Doi = {10.1063/1.443164},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {1910--1918},
|
||||
Title = {A full coupled-cluster singles and doubles model - the inclusion of disconnected triples},
|
||||
Volume = {76},
|
||||
Year = {1982}}
|
||||
|
||||
@article{Perdew_1996,
|
||||
Author = {John P. Perdew and Matthias Ernzerhof and Kieron Burke},
|
||||
Date-Added = {2020-08-20 10:26:11 +0200},
|
||||
|
|
@ -41,7 +83,8 @@
|
|||
Pages = {785},
|
||||
Title = {Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density},
|
||||
Volume = {37},
|
||||
Year = {1988}}
|
||||
Year = {1988},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.37.785}}
|
||||
|
||||
@article{Becke_1993,
|
||||
Author = {A. D. Becke},
|
||||
|
|
@ -52,7 +95,8 @@
|
|||
Pages = {5648},
|
||||
Title = {Density‐functional thermochemistry. III. The role of exact exchange},
|
||||
Volume = {98},
|
||||
Year = {1993}}
|
||||
Year = {1993},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.464913}}
|
||||
|
||||
@article{Tubman_2016,
|
||||
Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and {Head-Gordon}, Martin and Whaley, K. Birgitta},
|
||||
|
|
|
|||
|
|
@ -177,7 +177,7 @@ determinant. This feature is in part responsible for the success of
|
|||
DFT and coupled cluster (CC) theory.
|
||||
Likewise, DMC with a single-determinant trial wave function can be used as a
|
||||
single-reference post-Hartree-Fock method for weakly correlated systems, with an accuracy comparable
|
||||
to CCSD(T), \cite{Dubecky_2014,Grossman_2002} the gold standard of WFT for ground state energies.
|
||||
to CCSD(T), \cite{Dubecky_2014,Grossman_2002} the gold standard of WFT for ground state energies. \cite{Cizek_1969,Purvis_1982}
|
||||
In single-determinant DMC calculations, the only degree of freedom available to
|
||||
reduce the fixed-node error are the molecular orbitals with which the
|
||||
Slater determinant is built.
|
||||
|
|
@ -434,7 +434,7 @@ All calculations have been performed using Burkatzki-Filippi-Dolg (BFD)
|
|||
pseudopotentials \cite{Burkatzki_2007,Burkatzki_2008} with the associated double-,
|
||||
triple-, and quadruple-$\zeta$ basis sets (VXZ-BFD).
|
||||
The small-core BFD pseudopotentials include scalar relativistic effects.
|
||||
Coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] and KS-DFT energies have been computed with
|
||||
Coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] \cite{Scuseria_1988,Scuseria_1989} and KS-DFT energies have been computed with
|
||||
\emph{Gaussian09},\cite{g16} using the unrestricted formalism for open-shell systems.
|
||||
|
||||
The CIPSI calculations have been performed with \emph{Quantum
|
||||
|
|
@ -832,7 +832,7 @@ have converged to the KS orbitals with $\mu=0$, and the
|
|||
solution would have been the PBE single determinant.}
|
||||
For comparison, we have computed the energies of all the atoms and
|
||||
molecules at the KS-DFT level with various semi-local and hybrid density functionals [PBE, \cite{PerBurErn-PRL-96} BLYP, \cite{Becke_1988,Lee_1988} PBE0, \cite{Perdew_1996} and B3LYP \cite{Becke_1993}], and at
|
||||
the CCSD(T) level. Table~\ref{tab:mad} gives the corresponding mean
|
||||
the CCSD(T) level. \cite{Cizek_1969,Purvis_1982,Scuseria_1988,Scuseria_1989} Table~\ref{tab:mad} gives the corresponding mean
|
||||
absolute errors (MAEs), mean signed errors (MSEs), and root mean square errors (RMSEs)
|
||||
with respect to the NIST reference values as explained in Sec.~\ref{sec:comp-details}.
|
||||
For FCI (RS-DFT-CIPSI, $\mu=\infty$) we have
|
||||
|
|
|
|||
Loading…
Reference in New Issue