OK with intro
This commit is contained in:
parent
0b2f85d96d
commit
6f96d6cc46
37
g.tex
37
g.tex
@ -162,7 +162,7 @@ DMC can be used either for systems defined in a continuous configuration space (
|
||||
Here, we shall consider only the discrete case, that is, the general problem of calculating the lowest eigenvalue and/or eigenstate of a (very large) matrix.
|
||||
The generalization to continuous configuration spaces presents no fundamental difficulty.
|
||||
|
||||
In essence, DMC is based on \textit{stochastic} power methods, a family of old and widely employed numerical approaches able to extract the largest or smallest eigenvalues of a matrix (see, \eg, Ref.~\onlinecite{Golub_2012}).
|
||||
In essence, DMC is based on \textit{stochastic} power methods, a family of well established numerical approaches able to extract the largest or smallest eigenvalues of a matrix (see, \eg, Ref.~\onlinecite{Golub_2012}).
|
||||
These approaches are particularly simple as they merely consist in applying a given matrix (or some simple function of it) as many times as required on some arbitrary vector belonging to the linear space.
|
||||
Thus, the basic step of the corresponding algorithm essentially reduces to successive matrix-vector multiplications.
|
||||
In practice, power methods are employed under more sophisticated implementations, such as, \eg, the Lancz\`os algorithm (based on Krylov subspaces) \cite{Golub_2012} or Davidson's method where a diagonal preconditioning is performed. \cite{Davidson_1975}
|
||||
@ -179,7 +179,7 @@ Another possibility, at the heart of the present work, is to integrate out exact
|
||||
|
||||
In previous works,\cite{Assaraf_1999B,Caffarel_2000} it has been shown that the probability for a walker to stay a certain amount of time in the same state obeys a Poisson law and that the on-state dynamics can be integrated out to generate an effective dynamics connecting only different states with some renormalized estimators for the properties.
|
||||
Numerical applications have shown that the statistical errors can be very significantly decreased.
|
||||
Here, we extend this idea to the general case where a walker remains a certain amount of time within a finite domain no longer restricted to a single state.
|
||||
Here, we extend this idea to the general case where a walker remains a certain amount of time in a finite domain no longer restricted to a single state.
|
||||
It is shown how to define an effective stochastic dynamics describing walkers moving from one domain to another.
|
||||
The equations of the effective dynamics are derived and a numerical application for a model (one-dimensional) problem is presented.
|
||||
In particular, it shows that the statistical convergence of the energy can be greatly enhanced when domains associated with large average trapping times are considered.
|
||||
@ -187,28 +187,22 @@ In particular, it shows that the statistical convergence of the energy can be gr
|
||||
It should be noted that the use of domains in quantum Monte Carlo is not new.
|
||||
In their pioneering work, \cite{Kalos_1974} Kalos and collaborators introduced the so-called domain Green's function Monte Carlo approach in continuous space that they applied to a system of bosons with hard-sphere interaction.
|
||||
The domain used was the Cartesian product of small spheres around each particle, the Hamiltonian being approximated by the kinetic part only within the domain.
|
||||
Some time later, Kalos proposed to extend these ideas to more general domains such as rectangular and/or cylindrical domains. \cite{Kalos_2000} In both works, the size of the domains is infinitely small in the limit of a vanishing time-step.
|
||||
Some time later, Kalos proposed to extend these ideas to more general domains such as rectangular and/or cylindrical domains. \cite{Kalos_2000} In both works, the size of the domains is infinitely small in the limit of a vanishing time step.
|
||||
Here, the domains are of arbitrary size, thus greatly increasing the efficiency of the approach.
|
||||
Note also that some general equations for arbitrary domains in continuous space have also been proposed by one of us in Ref.~\onlinecite{Assaraf_1999B}.
|
||||
Note also that some general equations for arbitrary domains in continuous space have also been proposed by \titou{some} of us in Ref.~\onlinecite{Assaraf_1999B}.
|
||||
|
||||
Finally, from a general perspective, it is interesting to mention that the method proposed here is an example
|
||||
of how combining stochastic and deterministic techniques can be valuable.
|
||||
%Here, a new stochastic process is built by taking advantage of a partial exact (deterministic) summation of local quantities.
|
||||
Finally, from a general perspective, it is interesting to mention that the method proposed here is an illustration of how valuable and efficient can be the combination of stochastic and deterministic techniques.
|
||||
In recent years, a number of works have exploited this idea and proposed hybrid stochastic/deterministic schemes.
|
||||
Let us mention, for example,
|
||||
the semi-stochastic approach of Petruzielo {\it et al.},\cite{Petruzielo_2012}
|
||||
two different methods for evaluating stochastically the second-order perturbation energy of selected CI methods\cite{Garniron_2017b,Sharma_2017},
|
||||
the stochastic approach of Willow {\it et al.} for the second-order many-body correction to the Hartree-Fock energy,\cite{Willow_2012}
|
||||
or the zero variance Monte Carlo scheme for evaluating the two-electron integrals of quantum chemistry.\cite{Caffarel_2019}
|
||||
Let us mention, for example, the semi-stochastic approach of Petruzielo {\it et al.}, \cite{Petruzielo_2012} two different hybrid algorithms for evaluating the second-order perturbation energy in selected configuration interaction methods, \cite{Garniron_2017b,Sharma_2017} the approach of Willow \textit{et al.} for computing stochastically second-order many-body perturbation energies, \cite{Willow_2012} or the zero variance Monte Carlo scheme for evaluating two-electron integrals in quantum chemistry. \cite{Caffarel_2019}
|
||||
|
||||
The paper is organized as follows.
|
||||
Section \ref{sec:DMC} presents the basic equations and notations of DMC.
|
||||
First, the path integral representation of the Green's function is given in Subsec.~\ref{sec:path}.
|
||||
The probabilistic framework allowing the Monte Carlo calculation of the Green's function is presented in Subsec.~\ref{sec:proba}.
|
||||
Second, the probabilistic framework allowing the Monte Carlo calculation of the Green's function is presented in Subsec.~\ref{sec:proba}.
|
||||
Section \ref{sec:DMC_domains} is devoted to the use of domains in DMC.
|
||||
First, we recall in Subsec.~\ref{sec:single_domains} the case of a domain consisting of a single state. \cite{Assaraf_1999B}
|
||||
We recall in Subsec.~\ref{sec:single_domains} the case of a domain consisting of a single state.
|
||||
The general case is then treated in Subsec.~\ref{sec:general_domains}.
|
||||
In Subsec.~\ref{sec:Green}, both the time- and energy-dependent Green's function using domains is derived.
|
||||
In Subsec.~\ref{sec:Green}, both the time- and energy-dependent Green's function using domains are derived.
|
||||
Section \ref{sec:numerical} presents the application of the approach to the one-dimensional Hubbard model.
|
||||
Finally, in Sec.\ref{sec:conclu}, some conclusions and perspectives are given.
|
||||
Atomic units are used throughout.
|
||||
@ -278,8 +272,10 @@ This is the central theme of the present work.
|
||||
%%% FIG 0 %%%
|
||||
\begin{figure}
|
||||
\includegraphics[width=\columnwidth]{fig1}
|
||||
\caption{Path integral representation of the exact coefficient $c_i=\braket{i}{\Psi_0}$ of the ground-state wavefunction obtained as an infinite sum of paths starting
|
||||
from $\ket{i_0}$ and ending at $\ket{i}$, Eq.(\ref{eq:G}). Each path carries a weight $\prod_k T_{i_{k} i_{k+1}}$ computed along the path.
|
||||
\caption{
|
||||
\titou{$\Psi$ or $\Phi$?}
|
||||
Path integral representation of the exact coefficient $c_i=\braket{i}{\Psi_0}$ of the ground-state wave function $\ket{\Psi_0}$ obtained as an infinite sum of paths starting
|
||||
from $\ket{i_0}$ and ending at $\ket{i}$ [see Eq.\eqref{eq:G}]. Each path carries a weight $\prod_k T_{i_{k} i_{k+1}}$ computed along the path.
|
||||
The result is independent of the choice of the initial state $\ket{i_0}$, provided that $\braket{i_0}{\Psi_0}$ is non-zero.
|
||||
Here, only four paths of infinite length have been represented.
|
||||
}
|
||||
@ -546,10 +542,9 @@ the fact that each possible path can be decomposed in this way.
|
||||
\begin{figure}
|
||||
\includegraphics[width=\columnwidth,angle=0]{fig2}
|
||||
\caption{Representation of a path in terms of exit states, $\ket{I_k}$ and trapping times, $\ket{n_k}$. The
|
||||
states $\ket{i_k}$ along the path are represented with small black solid circles and the exit states, $\ket{I_k}$, with larger black solid squares.
|
||||
By convention the initial state, $\ket{i_0}$ is denoted using a capital letter, $\ket{I_0}$ since it will be the first state of the effective dynamics
|
||||
involving only exit states.
|
||||
See text, for some comments on the time evolution of the path.}
|
||||
states $\ket{i_k}$ along the path are represented by small black circles and the exit states, $\ket{I_k}$, by larger black squares.
|
||||
By convention, the initial state is denoted using a capital letter, \ie, $\ket{i_0} = \ket{I_0}$, since it is the first state of the effective dynamics involving only exit states.
|
||||
See text for additional comments on the time evolution of the path.}
|
||||
\label{fig2}
|
||||
\end{figure}
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user