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g.tex
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g.tex
@ -41,18 +41,17 @@
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\newcommand{\mr}{\multirow}
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\newcommand{\mr}{\multirow}
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% operators
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% operators
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\newcommand{\bH}{\mathbf{H}}
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\newcommand{\bH}{\boldsymbol{H}}
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\newcommand{\bV}{\mathbf{V}}
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\newcommand{\bV}{\boldsymbol{V}}
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\newcommand{\bh}{\mathbf{h}}
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\newcommand{\bh}{\boldsymbol{h}}
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\newcommand{\bQ}{\mathbf{Q}}
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\newcommand{\bQ}{\boldsymbol{Q}}
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\newcommand{\bSig}{\mathbf{\Sigma}}
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\newcommand{\br}{\boldsymbol{r}}
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\newcommand{\br}{\mathbf{r}}
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\newcommand{\bp}{\boldsymbol{p}}
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\newcommand{\bp}{\mathbf{p}}
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\newcommand{\cP}{\mathcal{P}}
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\newcommand{\cP}{\mathcal{P}}
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\newcommand{\cS}{\mathcal{S}}
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\newcommand{\cS}{\mathcal{S}}
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\newcommand{\cT}{\mathcal{T}}
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\newcommand{\cT}{\mathcal{T}}
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\newcommand{\cC}{\mathcal{C}}
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\newcommand{\cC}{\mathcal{C}}
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\newcommand{\PT}{\mathcal{PT}}
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\newcommand{\cD}{\mathcal{D}}
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\newcommand{\EPT}{E_{\PT}}
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\newcommand{\EPT}{E_{\PT}}
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\newcommand{\laPT}{\lambda_{\PT}}
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\newcommand{\laPT}{\lambda_{\PT}}
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@ -61,7 +60,9 @@
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\newcommand{\laEP}{\lambda_\text{EP}}
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\newcommand{\laEP}{\lambda_\text{EP}}
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\newcommand{\PsiT}{\Psi_\text{T}}
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\newcommand{\PsiT}{\Psi_\text{T}}
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\newcommand{\PsiG}{\Psi^{+}}
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\newcommand{\EL}{E_\text{L}}
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\newcommand{\Id}{\mathds{1}}
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\newcommand{\Ne}{N} % Number of electrons
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\newcommand{\Ne}{N} % Number of electrons
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\newcommand{\Nn}{M} % Number of nuclei
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\newcommand{\Nn}{M} % Number of nuclei
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@ -138,7 +139,7 @@
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\noindent
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\noindent
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The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly.
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The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly.
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In a previous work on the Hubbard model [\href{https://doi.org/10.1103/PhysRevB.60.2299}{Assaraf et al. Phys. Rev. B \textbf{60}, 2299 (1999)}],
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In a previous work on the Hubbard model [\href{https://doi.org/10.1103/PhysRevB.60.2299}{Assaraf et al.~Phys.~Rev.~B \textbf{60}, 2299 (1999)}],
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it was shown that the probability for a walker to stay a certain amount of time in the same \titou{state} obeys a Poisson law and that the \titou{on-state} dynamics can be integrated out exactly, leading to an effective dynamics connecting only different states.
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it was shown that the probability for a walker to stay a certain amount of time in the same \titou{state} obeys a Poisson law and that the \titou{on-state} dynamics can be integrated out exactly, leading to an effective dynamics connecting only different states.
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Here, we extend this idea to the general case of a walker trapped within domains of arbitrary shape and size.
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Here, we extend this idea to the general case of a walker trapped within domains of arbitrary shape and size.
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The equations of the resulting effective stochastic dynamics are derived.
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The equations of the resulting effective stochastic dynamics are derived.
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@ -212,9 +213,9 @@ Atomic units are used throughout.
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As previously mentioned, DMC is a stochastic implementation of the power method defined by the following operator:
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As previously mentioned, DMC is a stochastic implementation of the power method defined by the following operator:
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\be
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\be
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T = \mathds{1} -\tau (H-E\mathds{1}),
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T = \Id -\tau (H-E\Id),
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\ee
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\ee
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where $\mathds{1}$ is the identity operator, $\tau$ a small positive parameter playing the role of a time-step, $E$ some arbitrary reference energy, and $H$ the Hamiltonian operator. Starting from some initial vector, $\ket{\Psi_0}$, we have
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where $\Id$ is the identity operator, $\tau$ a small positive parameter playing the role of a time-step, $E$ some arbitrary reference energy, and $H$ the Hamiltonian operator. Starting from some initial vector, $\ket{\Psi_0}$, we have
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\be
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\be
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\lim_{N \to \infty} T^N \ket{\Psi_0} = \ket{\Phi_0},
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\lim_{N \to \infty} T^N \ket{\Psi_0} = \ket{\Phi_0},
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\ee
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\ee
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@ -266,19 +267,19 @@ This is the
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\label{sec:proba}
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\label{sec:proba}
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%=======================================%
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%=======================================%
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In order to derive a probabilistic expression for the Green's matrix we introduce a so-called guiding vector, $\ket{\Psi^+}$, having strictly positive components, \ie, $\Psi^+_i > 0$, and apply a similarity transformation to the operators $G^{(N)}$ and $T$
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In order to derive a probabilistic expression for the Green's matrix we introduce a so-called guiding vector, $\ket{\PsiG}$, having strictly positive components, \ie, $\PsiG_i > 0$, and apply a similarity transformation to the operators $G^{(N)}$ and $T$
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\begin{align}
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\begin{align}
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\label{eq:defT}
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\label{eq:defT}
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\bar{T}_{ij} & = \frac{\Psi^+_j}{\Psi^+_i} T_{ij}
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\bar{T}_{ij} & = \frac{\PsiG_j}{\PsiG_i} T_{ij}
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\\
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\\
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\bar{G}^{(N)}_{ij}& = \frac{\Psi^+_j}{\Psi^+_i} G^{(N)}_{ij}
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\bar{G}^{(N)}_{ij}& = \frac{\PsiG_j}{\PsiG_i} G^{(N)}_{ij}
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\end{align}
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\end{align}
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Note that under the similarity transformation the path integral expression, Eq.~\eqref{eq:G}, relating $G^{(N)}$ and $T$ remains unchanged for the similarity-transformed operators, $\bar{G}^{(N)}$ and $\bar{T}$.
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Note that under the similarity transformation the path integral expression, Eq.~\eqref{eq:G}, relating $G^{(N)}$ and $T$ remains unchanged for the similarity-transformed operators, $\bar{G}^{(N)}$ and $\bar{T}$.
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Next, the matrix elements of $\bar{T}$ are expressed as those of a stochastic matrix multiplied by some residual weight, namely
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Next, the matrix elements of $\bar{T}$ are expressed as those of a stochastic matrix multiplied by some residual weight, namely
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\be
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\be
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\label{eq:defTij}
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\label{eq:defTij}
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\bar{T}_{ij}= p_{i \to j} w_{ij}
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\bar{T}_{ij}= p_{i \to j} w_{ij}.
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\ee
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\ee
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Here, we recall that a stochastic matrix is defined as a matrix with positive entries and obeying
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Here, we recall that a stochastic matrix is defined as a matrix with positive entries and obeying
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\be
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\be
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@ -289,7 +290,7 @@ To build the transition probability density the following operator is introduced
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%As known, there is a natural way of associating a stochastic matrix to a matrix having a positive ground-state vector (here, a positive vector is defined here as
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%As known, there is a natural way of associating a stochastic matrix to a matrix having a positive ground-state vector (here, a positive vector is defined here as
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%a vector with all components positive).
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%a vector with all components positive).
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\be
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\be
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T^+=\mathds{1} - \tau [ H^+-E_L^+\mathds{1}]
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T^+= \Id - \tau \qty( H^+ - \EL^+ \Id ),
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\ee
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\ee
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where
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where
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$H^+$ is the matrix obtained from $H$ by imposing the off-diagonal elements to be negative
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$H^+$ is the matrix obtained from $H$ by imposing the off-diagonal elements to be negative
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@ -301,45 +302,45 @@ $H^+$ is the matrix obtained from $H$ by imposing the off-diagonal elements to b
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-\abs{H_{ij}}, & \text{if $i\neq j$}.
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-\abs{H_{ij}}, & \text{if $i\neq j$}.
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\end{cases}
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\end{cases}
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\ee
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\ee
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Here, $E_L^+ \mathds{1}$ is the diagonal matrix whose diagonal elements are defined as
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Here, $\EL^+ \Id$ is the diagonal matrix whose diagonal elements are defined as
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\be
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\be
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E^+_{Li}= \frac{\sum_j H^+_{ij}\Psi^+_j}{\Psi^+_i}.
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(\EL^+)_{i}= \frac{\sum_j H^+_{ij}\PsiG_j}{\PsiG_i}.
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\ee
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\ee
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The vector $\ket{E^+_L}$ is known as the local energy vector associated with $\ket{\Psi^+}$.
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The vector $\EL^+$ is known as the local energy vector associated with $\PsiG$.
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Actually, the operator $H^+-E^+_L \mathds{1}$ in the definition of the operator $T^+$ has been chosen to admit by construction $|\Psi^+ \rangle$ as ground-state with zero eigenvalue
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Actually, the operator $H^+ - \EL^+ \Id$ in the definition of the operator $T^+$ has been chosen to admit by construction $\ket{\PsiG}$ as ground-state with zero eigenvalue
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\be
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\be
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\label{eq:defTplus}
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\label{eq:defTplus}
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[H^+ - E_L^+ \mathds{1}]|\Psi^+\rangle=0,
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\qty(H^+ - E_L^+ \Id) \ket{\PsiG} = 0,
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\ee
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\ee
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leading to the relation
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leading to the relation
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\be
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\be
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T^+ |\Psi^+\rangle=|\Psi^+\rangle.
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\label{eq:relT+}
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\label{relT+}
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T^+ \ket{\PsiG} = \ket{\PsiG}.
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\ee
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\ee
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The stochastic matrix is now defined as
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The stochastic matrix is now defined as
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\be
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\be
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\label{eq:pij}
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\label{eq:pij}
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p_{i \to j} = \frac{\Psi^+_j}{\Psi^+_i} T^+_{ij}.
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p_{i \to j} = \frac{\PsiG_j}{\PsiG_i} T^+_{ij}.
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\ee
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\ee
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The diagonal matrix elements of the stochastic matrix write
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The diagonal matrix elements of the stochastic matrix write
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\be
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\be
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p_{i \to i} = 1 -\tau (H^+_{ii}- E^+_{Li})
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p_{i \to i} = 1 - \tau \qty[ H^+_{ii}- (\EL^+)_{i} ]
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\ee
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\ee
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while, for $i \ne j$,
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while, for $i \ne j$,
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\be
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\be
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p_{i \to j} = \tau \frac{\Psi^+_{j}}{\Psi^+_{i}} |H_{ij}| \ge 0
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p_{i \to j} = \tau \frac{\PsiG_{j}}{\PsiG_{i}} \abs{H_{ij}} \ge 0
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\ee
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\ee
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As seen, the off-diagonal terms, $p_{i \to j}$ are positive while the diagonal ones, $p_{i \to i}$, can be made positive if $\tau$ is chosen sufficiently small.
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As seen, the off-diagonal terms, $p_{i \to j}$ are positive while the diagonal ones, $p_{i \to i}$, can be made positive if $\tau$ is chosen sufficiently small.
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More precisely, the condition writes
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More precisely, the condition writes
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\be
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\be
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\label{eq:cond}
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\label{eq:cond}
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\tau \leq \frac{1}{\max_i\abs{H^+_{ii}-E^+_{Li}}}
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\tau \leq \frac{1}{\max_i\abs{H^+_{ii}-(\EL^+)_{i}}}
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\ee
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\ee
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The sum-over-states condition, Eq.~\eqref{eq:sumup}, follows from the fact that $|\Psi^+\rangle$ is eigenvector of $T^+$, Eq.(\ref{relT+})
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The sum-over-states condition, Eq.~\eqref{eq:sumup}, follows from the fact that $|\PsiG\rangle$ is eigenvector of $T^+$, Eq.~\eqref{eq:relT+}
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\be
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\be
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\sum_j p_{i \to j}= \frac{1}{\Psi^+_{i}} \langle i |T^+| \Psi^ +\rangle =1.
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\sum_j p_{i \to j}= \frac{1}{\PsiG_{i}} \mel{i}{T^+}{\PsiG} = 1.
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\ee
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\ee
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We have then verified that $p_{i \to j}$ is indeed a stochastic matrix.
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We have then verified that $p_{i \to j}$ is indeed a stochastic matrix.
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@ -350,37 +351,41 @@ can be used without violating the positivity of the transition probability matri
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Note that we can even escape from this condition by slightly generalizing the transition probability
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Note that we can even escape from this condition by slightly generalizing the transition probability
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matrix used as follows
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matrix used as follows
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\be
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\be
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p_{i \to j} = \frac{ \frac{\Psi^+_{j}}{\Psi^+_{i}} |\langle i | T^+ | j\rangle| } { \sum_j \frac{\Psi^+_{j}}{\Psi^+_{i}} |\langle i | T^+ | j\rangle|}
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p_{i \to j}
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= \frac{ \Psi^+_{j} |\langle i | T^+ | j\rangle| }{\sum_j \Psi^+_{j} |\langle i | T^+ | j\rangle|}
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= \frac{ \frac{\PsiG_{j}}{\PsiG_{i}} \abs{\mel{i}{T^+}{j}} }
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{ \sum_j \frac{\PsiG_{j}}{\PsiG_{i}} \abs{\mel{i}{T^+}{j}} }
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= \frac{ \PsiG_{j} \abs{\mel{i}{T^+}{j}} }
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{ \sum_j \PsiG_{j} \abs{\mel{i}{T^+}{j}} }
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\ee
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\ee
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This new transition probability matrix with positive entries reduces to Eq.~\eqref{eq:pij} when $T^+_{ij}$ is positive.
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This new transition probability matrix with positive entries reduces to Eq.~\eqref{eq:pij} when $T^+_{ij}$ is positive.
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Now, using Eqs.~\eqref{eq:defT}, \eqref{eq:defTij} and \eqref{eq:pij}, the residual weight reads
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Now, using Eqs.~\eqref{eq:defT}, \eqref{eq:defTij} and \eqref{eq:pij}, the residual weight reads
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\be
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\be
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w_{ij}=\frac{T_{ij}}{T^+_{ij}}.
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w_{ij}=\frac{T_{ij}}{T^+_{ij}}.
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\ee
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\ee
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Using these notations the Green's matrix components can be rewritten as
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Using these notations the Green's matrix components can be rewritten as
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\be
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\be
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{\bar G}^{(N)}_{i i_0}=\sum_{i_1,\ldots,i_{N-1}} \qty[ \prod_{k=0}^{N-1} p_{i_{k} \to i_{k+1}} ] \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}}
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\bar{G}^{(N)}_{\titou{i i_0}} =
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\sum_{i_1,\ldots,i_{N-1}} \qty( \prod_{k=0}^{N-1} p_{i_{k} \to i_{k+1}} ) \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}}
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\ee
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\ee
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where $i$ is identified to $i_N$.
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\titou{where $i$ is identified to $i_N$.}
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The product $\prod_{k=0}^{N-1} p_{i_{k} \to i_{k+1}}$ is the probability, denoted ${\rm Prob}_{i_0 \to i_N}(i_1,...,i_{N-1})$,
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The product $\prod_{k=0}^{N-1} p_{i_{k} \to i_{k+1}}$ is the probability, denoted $\text{Prob}_{i_0 \to i_N}(i_1,...,i_{N-1})$,
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for the path starting at $|i_0\rangle$ and ending at $|i_N\rangle$ to occur.
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for the path starting at $\ket{i_0}$ and ending at $\ket{i_N}$ to occur.
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Using the fact that $p_{i \to j} \ge 0$ and Eq.~\eqref{eq:sumup} we verify that ${\rm Prob}_{i_0 \to i_N}$ is positive and obeys
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Using the fact that $p_{i \to j} \ge 0$ and Eq.~\eqref{eq:sumup} we verify that $\text{Prob}_{i_0 \to i_N}$ is positive and obeys
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\be
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\be
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\sum_{i_1,..., i_{N-1}} {\rm Prob}_{i_0 \to i_N}(i_1,...,i_{N-1})=1
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\sum_{i_1,\ldots,i_{N-1}} \text{Prob}_{i_0 \to i_N}(i_1,\ldots,i_{N-1}) = 1
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\ee
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\ee
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as it should be.
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as it should be.
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The probabilistic average associated with this probability for the path, denoted here as, $ \Big \langle ... \Big \rangle$ is then defined as
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The probabilistic average associated with this probability for the path, denoted here as, $ \expval{\cdots}$ is then defined as
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\be
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\be
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\Big \langle F \Big \rangle = \sum_{i_1,..., i_{N-1}} F(i_0,...,i_N) {\rm Prob}_{i_0 \to i_N}(i_1,...,i_{N-1}),
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\expval{F} = \sum_{i_1,\ldots,i_{N-1}} F(i_0,\ldots,i_N) \text{Prob}_{i_0 \to i_N}(i_1,\ldots,i_{N-1}),
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\label{average}
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\label{average}
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\ee
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\ee
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where $F$ is an arbitrary function.
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where $F$ is an arbitrary function.
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Finally, the path-integral expressed as a probabilistic average writes
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Finally, the path-integral expressed as a probabilistic average reads
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\be
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\be
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{\bar G}^{(N)}_{ii_0}= \Big \langle \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} \Big \rangle
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\bar{G}^{(N)}_{ii_0}= \Big \langle \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} \Big \rangle
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\label{cn_stoch}
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\label{cn_stoch}
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\ee
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\ee
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To calculate the probabilistic average, Eq.(\ref{average}),
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To calculate the probabilistic average, Eq.(\ref{average}),
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@ -388,16 +393,15 @@ an artificial (mathematical) ``particle'' called walker (or psi-particle) is int
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During the Monte Carlo simulation the walker moves in configuration space by drawing new states with
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During the Monte Carlo simulation the walker moves in configuration space by drawing new states with
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probability $p(i_k \to i_{k+1})$, thus realizing the path of probability
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probability $p(i_k \to i_{k+1})$, thus realizing the path of probability
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${\rm Prob}(i_0 \to i_n)$.
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${\rm Prob}(i_0 \to i_n)$.
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The energy, Eq.(\ref{E0}) is given as
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The energy, Eq.~\eqref{eq:E0} is given as
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\be
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\be
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E_0 = \lim_{N \to \infty } \frac{ \Big \langle \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} {(H\PsiT)}_{i_N} \Big \rangle}
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E_0 = \lim_{N \to \infty }
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{ \Big \langle \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} {\PsiT}_{i_N} \Big \rangle}
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\frac{ \expval{ \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} {(H\PsiT)}_{i_N}} }
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{ \expval{ \prod_{k=0}^{N-1} w_{i_{k}i_{k+1}} {\PsiT}_{i_N} }}
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\ee
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\ee
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Note that, instead of using a single walker, it is possible to introduce a population of independent walkers and to calculate the averages over the population.
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Note that, instead of using a single walker, it is possible to introduce a population of independent walkers and to calculate the averages over the population.
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In addition, thanks to the ergodic property of the stochastic matrix (see, Refs \onlinecite{Caffarel_1988})
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In addition, thanks to the ergodic property of the stochastic matrix (see, for example, Ref.~\onlinecite{Caffarel_1988}) a unique path of infinite length from which sub-paths of length $N$ can be extracted may also be used.
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a unique path of infinite length from which
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We shall not here insist on these practical details that can be found, for example, in refs \onlinecite{Foulkes_2001,Kolorenc_2011}.
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sub-paths of length $N$ can be extracted may also be used. We shall not here insist on these practical details that can be
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found, for example, in refs \onlinecite{Foulkes_2001,Kolorenc_2011}.
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%{\it Spawner representation} In this representation, we no longer consider moving particles but occupied or non-occupied states $|i\rangle$.
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%{\it Spawner representation} In this representation, we no longer consider moving particles but occupied or non-occupied states $|i\rangle$.
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%To each state is associated the (positive or negative) quantity $c_i$.
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%To each state is associated the (positive or negative) quantity $c_i$.
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@ -427,37 +431,38 @@ fluctuations. This idea was proposed some time ago\cite{assaraf_99,Assaraf_1999B
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Let us consider a given state $|i\rangle$. The probability that the walker remains exactly $n$ times on $|i\rangle$ ($n$ from
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Let us consider a given state $|i\rangle$. The probability that the walker remains exactly $n$ times on $|i\rangle$ ($n$ from
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1 to $\infty$) and then exits to a different state $j$ is
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1 to $\infty$) and then exits to a different state $j$ is
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\be
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\be
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{\cal P}(i \to j, n) = [p(i \to i)]^{n-1} p(i \to j) \;\;\;\; j \ne i.
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\cP_{i \to j}(n) = \qty(p_{i \to i})^{n-1} p_{i \to j} \qq{$j \ne i$.}
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\ee
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\ee
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Using the relation $\sum_{n=1}^{\infty} p^{n-1}(i \to i)=\frac{1}{1-p(i \to i)}$ and the normalization
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Using the relation
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of the $p(i \to j)$, Eq.(\ref{sumup}), we verify that
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the probability is normalized to one
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\be
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\be
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\sum_{j \ne i} \sum_{n=1}^{\infty} {\cal P}(i \to j,n) = 1.
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\sum_{n=1}^{\infty} p^{n-1}(i \to i)=\frac{1}{1-p(i \to i)}
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\ee
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||||||
|
and the normalization of the $p(i \to j)$, Eq.~\eqref{eq:sumup}, we verify that the probability is normalized to one
|
||||||
|
\be
|
||||||
|
\sum_{j \ne i} \sum_{n=1}^{\infty} \cP_{i \to j}(n) = 1.
|
||||||
\ee
|
\ee
|
||||||
|
|
||||||
The probability of being trapped during $n$ steps is obtained by summing over all possible exit states
|
The probability of being trapped during $n$ steps is obtained by summing over all possible exit states
|
||||||
\be
|
\be
|
||||||
P_i(n)=\sum_{j \ne i} {\cal P}(i \to j,n) = [p(i \to i)]^{n-1}(1-p(i \to i)).
|
P_i(n)=\sum_{j \ne i} \cP_{i \to j}(n) = \qty(p_{i \to i})^{n-1} \qty( 1 - p_{i \to i} ).
|
||||||
\ee
|
\ee
|
||||||
This probability defines a Poisson law
|
This probability defines a Poisson law with an average number $\bar{n}_i$ of trapping events given by
|
||||||
with an average number $\bar{n}_i$ of trapping events given by
|
|
||||||
\be
|
\be
|
||||||
\bar{n}_i= \sum_{n=1}^{\infty} n P_i(n) = \frac{1}{1 -p(i \to i)}.
|
\bar{n}_i= \sum_{n=1}^{\infty} n P_i(n) = \frac{1}{1 -p_{i \to i}}.
|
||||||
\ee
|
\ee
|
||||||
Introducing the continuous time $t_i=n_i\tau$ the average trapping time is given by
|
Introducing the continuous time $t_i=n_i\tau$ the average trapping time is given by
|
||||||
\be
|
\be
|
||||||
\bar{t_i}= \frac{1}{H^+_{ii}-E^+_{Li}}.
|
\bar{t_i}= \frac{1}{H^+_{ii}-(\EL^+)_{i}}.
|
||||||
\ee
|
\ee
|
||||||
Taking the limit $\tau \to 0$ the Poisson probability takes the usual form
|
Taking the limit $\tau \to 0$, the Poisson probability takes the usual form
|
||||||
\be
|
\be
|
||||||
P_{i}(t) = \frac{1}{\bar{t}_i} e^{-\frac{t}{\bar{t}_i}}
|
P_{i}(t) = \frac{1}{\bar{t}_i} \exp(-\frac{t}{\bar{t}_i})
|
||||||
\ee
|
\ee
|
||||||
The time-averaged contribution of the on-state weight can be easily calculated to be
|
The time-averaged contribution of the \titou{on-state} weight can be easily calculated to be
|
||||||
\be
|
\be
|
||||||
\bar{w}_i= \sum_{n=1}^{\infty} w^n_{ii} P_i(n)= \frac{T_{ii}}{T^+_{ii}} \frac{1-T^+_{ii}}{1-T_{ii}}
|
\bar{w}_i= \sum_{n=1}^{\infty} w^n_{ii} P_i(n)= \frac{T_{ii}}{T^+_{ii}} \frac{1-T^+_{ii}}{1-T_{ii}}
|
||||||
\ee
|
\ee
|
||||||
Details of the implementation of the effective dynamics can be in found in Refs. (\onlinecite{assaraf_99},\onlinecite{caffarel_00}).
|
Details of the implementation of the effective dynamics can be in found in Refs.~\onlinecite{assaraf_99} and \onlinecite{caffarel_00}.
|
||||||
|
|
||||||
%=======================================%
|
%=======================================%
|
||||||
\subsection{General domains}
|
\subsection{General domains}
|
||||||
@ -473,49 +478,41 @@ non-zero-probability to reach any other state in a finite number of steps). In p
|
|||||||
|
|
||||||
Let us write an arbitrary path of length $N$ as
|
Let us write an arbitrary path of length $N$ as
|
||||||
\be
|
\be
|
||||||
|i_0 \rangle \to |i_1 \rangle \to ... \to |i_N \rangle
|
\ket{i_0} \to \ket{i_1} \to \cdots \to \ket{i_N}
|
||||||
\ee
|
\ee
|
||||||
where the successive states are drawn using the transition probability matrix, $p(i \to j)$. This series can be rewritten
|
where the successive states are drawn using the transition probability matrix, $p_{i \to j}$. This series can be rewritten
|
||||||
\be
|
\be
|
||||||
(|I_0\rangle,n_0) \to (|I_1 \rangle,n_1) \to... \to (|I_p\rangle,n_p)
|
\label{eq:eff_series}
|
||||||
\label{eff_series}
|
(\ket*{I_0},n_0) \to (\ket*{I_1},n_1) \to \cdots \to (\ket*{I_p},n_p)
|
||||||
\ee
|
\ee
|
||||||
where $|I_0\rangle=|i_0\rangle$ is the initial state,
|
where $\ket{I_0}=\ket{i_0}$ is the initial state, $n_0$ the number of times the walker remains within the domain of $\ket{i_0}$ ($n_0=1$ to $N+1$), $\ket{I_1}$ is the first exit state, that is not belonging to $\cD_{i_0}$, $n_1$ is the number of times the walker remains within $\cD_{i_1}$ ($n_1=1$ to $N+1-n_0$), $\ket{I_2}$ the second exit state, and so on.
|
||||||
$n_0$ the number of times the walker remains within the domain of $|i_0\rangle$ ($n_0=1$ to $N+1$), $|I_1\rangle$ is the first exit state,
|
Here, the integer $p$ goes from 0 to $N$ and indicates the number of exit events occurring along the path. The two extreme cases, $p=0$ and $p=N$, correspond to the cases where the walker remains for ever within the initial domain, and to the case where the walker leaves the current domain at each step, respectively.
|
||||||
that is not belonging to
|
|
||||||
${\cal D}_{i_0}$, $n_1$ is the number of times the walker remains within ${\cal D}_{i_1}$ ($n_1=1$ to $N+1-n_0$), $|I_2\rangle$ the second exit state, and so on.
|
|
||||||
Here, the integer $p$ goes from 0 to $N$ and indicates the number of exit events occurring along the path. The two extreme cases, $p=0$ and $p=N$,
|
|
||||||
correspond to the cases where the walker remains for ever within the initial domain, and to the case where the walker leaves the current domain at each step,
|
|
||||||
respectively.
|
|
||||||
In what follows, we shall systematically write the integers representing the exit states in capital letter.
|
In what follows, we shall systematically write the integers representing the exit states in capital letter.
|
||||||
|
|
||||||
%Generalizing what has been done for domains consisting of only one single state, the general idea here is to integrate out exactly the stochastic dynamics over the
|
%Generalizing what has been done for domains consisting of only one single state, the general idea here is to integrate out exactly the stochastic dynamics over the
|
||||||
%set of all paths having the same representation, Eq.(\ref{eff_series}). As a consequence, an effective Monte Carlo dynamics including only exit states
|
%set of all paths having the same representation, Eq.(\ref{eff_series}). As a consequence, an effective Monte Carlo dynamics including only exit states
|
||||||
%averages for renormalized quantities will be defined.\\
|
%averages for renormalized quantities will be defined.\\
|
||||||
|
|
||||||
Let us define the probability of being $n$ times within the domain of $|I_0\rangle$ and, then, to exit at $|I\rangle \notin {\cal D}_{I_0}$.
|
Let us define the probability of being $n$ times within the domain of $\ket{I_0}$ and, then, to exit at $\ket{I} \notin \cD_{I_0}$.
|
||||||
It is given by
|
It is given by
|
||||||
$$
|
|
||||||
{\cal P}(I_0 \to I,n)= \sum_{|i_1\rangle \in {\cal D}_{I_0}} ... \sum_{|i_{n-1}\rangle \in {\cal D}_{I_0}}
|
|
||||||
$$
|
|
||||||
\be
|
\be
|
||||||
p(I_0 \to i_1) ... p(i_{n-2} \to i_{n-1}) p(i_{n-1} \to I)
|
\label{eq:eq1C}
|
||||||
\label{eq1C}
|
\cP_{I_0 \to I}(n) = \sum_{|i_1\rangle \in {\cal D}_{I_0}} ... \sum_{|i_{n-1}\rangle \in {\cal D}_{I_0}}
|
||||||
|
p_{I_0 \to i_1} \ldots p_{i_{n-2} \to i_{n-1}} p_{i_{n-1} \to I}
|
||||||
\ee
|
\ee
|
||||||
To proceed we need to introduce the projector associated with each domain
|
To proceed we need to introduce the projector associated with each domain
|
||||||
\be
|
\be
|
||||||
P_I= \sum_{|k\rangle \in {\cal D}_I} |k\rangle \langle k|
|
P_I= \sum_{\ket{k} \in \cD_I} \dyad{k}{k}
|
||||||
\label{pi}
|
\label{pi}
|
||||||
\ee
|
\ee
|
||||||
and to define the restriction of the operator $T^+$ to the domain
|
and to define the restriction of the operator $T^+$ to the domain
|
||||||
\be
|
\be
|
||||||
T^+_I= P_I T^+ P_I.
|
T^+_I= P_I T^+ P_I.
|
||||||
\ee
|
\ee
|
||||||
$T^+_I$ is the operator governing the dynamics of the walkers moving within ${\cal D}_{I}$.
|
$T^+_I$ is the operator governing the dynamics of the walkers moving within ${\cal D}_{I}$.
|
||||||
Using Eqs.(\ref{eq1C}) and (\ref{pij}), the probability can be rewritten as
|
Using Eqs.(\ref{eq1C}) and (\ref{pij}), the probability can be rewritten as
|
||||||
\be
|
\be
|
||||||
{\cal P}(I_0 \to I,n)=
|
\cP+{I_0 \to I}(n) = \frac{1}{\PsiG_{I_0}} \mel{I_0}{\qty(T^+_{I_0})^{n-1} F^+_{I_0}}{I} \PsiG_{I}
|
||||||
\frac{1}{\Psi^+_{I_0}} \langle I_0 | {T^+_{I_0}}^{n-1} F^+_{I_0}|I\rangle \Psi^+_{I}
|
|
||||||
\label{eq3C}
|
\label{eq3C}
|
||||||
\ee
|
\ee
|
||||||
where the operator $F$, corresponding to the last move connecting the inside and outside regions of the
|
where the operator $F$, corresponding to the last move connecting the inside and outside regions of the
|
||||||
@ -531,7 +528,7 @@ Physically, $F$ may be seen as a flux operator through the boundary of ${\cal D}
|
|||||||
Now, the probability of being trapped $n$ times within ${\cal D}_{I}$ is given by
|
Now, the probability of being trapped $n$ times within ${\cal D}_{I}$ is given by
|
||||||
\be
|
\be
|
||||||
P_{I}(n)=
|
P_{I}(n)=
|
||||||
\frac{1}{\Psi^+_{I}} \langle I | {T^+_{I}}^{n-1} F^+_{I}|\Psi^+ \rangle.
|
\frac{1}{\PsiG_{I}} \langle I | {T^+_{I}}^{n-1} F^+_{I}|\PsiG \rangle.
|
||||||
\label{PiN}
|
\label{PiN}
|
||||||
\ee
|
\ee
|
||||||
Using the fact that
|
Using the fact that
|
||||||
@ -541,12 +538,12 @@ Using the fact that
|
|||||||
\ee
|
\ee
|
||||||
we have
|
we have
|
||||||
\be
|
\be
|
||||||
\sum_{n=0}^{\infty} P_{I}(n) = \frac{1}{\Psi^+_{I}} \sum_{n=1}^{\infty} \Big( \langle I | {T^+_{I}}^{n-1} |\Psi^+\rangle
|
\sum_{n=0}^{\infty} P_{I}(n) = \frac{1}{\PsiG_{I}} \sum_{n=1}^{\infty} \Big( \langle I | {T^+_{I}}^{n-1} |\PsiG\rangle
|
||||||
- \langle I | {T^+_{I}}^{n} |\Psi^+\rangle \Big) = 1
|
- \langle I | {T^+_{I}}^{n} |\PsiG\rangle \Big) = 1
|
||||||
\ee
|
\ee
|
||||||
and the average trapping time
|
and the average trapping time
|
||||||
\be
|
\be
|
||||||
t_{I}={\bar n}_{I} \tau= \frac{1}{\Psi^+_{I}} \langle I | P_{I} \frac{1}{H^+ -E_L^+} P_{I} | \Psi^+\rangle
|
t_{I}={\bar n}_{I} \tau= \frac{1}{\PsiG_{I}} \langle I | P_{I} \frac{1}{H^+ -E_L^+} P_{I} | \PsiG\rangle
|
||||||
\ee
|
\ee
|
||||||
In practice, the various quantities restricted to the domain are computed by diagonalizing the matrix $(H^+-E_L^+)$ in ${\cal D}_{I}$. Note that
|
In practice, the various quantities restricted to the domain are computed by diagonalizing the matrix $(H^+-E_L^+)$ in ${\cal D}_{I}$. Note that
|
||||||
it is possible only if the dimension of the domains is not too large (say, less than a few thousands).
|
it is possible only if the dimension of the domains is not too large (say, less than a few thousands).
|
||||||
@ -607,7 +604,7 @@ $$
|
|||||||
\sum_{n_0 \ge 1} ... \sum_{n_p \ge 1}
|
\sum_{n_0 \ge 1} ... \sum_{n_p \ge 1}
|
||||||
\ee
|
\ee
|
||||||
\be
|
\be
|
||||||
\delta(\sum_k n_k=N+1) \Big[ \prod_{k=0}^{p-1} [\frac{\Psi^+_{I_{k+1}}}{\Psi^+_{I_k}} \langle I_k| T^{n_k-1}_{I_k} F_{I_k} |I_{k+1} \rangle \Big]
|
\delta(\sum_k n_k=N+1) \Big[ \prod_{k=0}^{p-1} [\frac{\PsiG_{I_{k+1}}}{\PsiG_{I_k}} \langle I_k| T^{n_k-1}_{I_k} F_{I_k} |I_{k+1} \rangle \Big]
|
||||||
{\bar G}^{(n_p-1),{\cal D}}_{I_p I_N}.
|
{\bar G}^{(n_p-1),{\cal D}}_{I_p I_N}.
|
||||||
\label{Gbart}
|
\label{Gbart}
|
||||||
\ee
|
\ee
|
||||||
@ -730,7 +727,7 @@ which is identical to Eq.(\ref{eqfond}) when $G$ is expanded iteratively.\\
|
|||||||
\\
|
\\
|
||||||
Let us use as effective transition probability density
|
Let us use as effective transition probability density
|
||||||
\be
|
\be
|
||||||
P(I \to J) = \frac{1} {\Psi^+(I)} \langle I| P_I \frac{1}{H^+-E^+_L} P_I (-H^+) (1-P_I)|J\rangle \Psi^+(J)
|
P(I \to J) = \frac{1} {\PsiG(I)} \langle I| P_I \frac{1}{H^+-E^+_L} P_I (-H^+) (1-P_I)|J\rangle \PsiG(J)
|
||||||
\ee
|
\ee
|
||||||
and the weight
|
and the weight
|
||||||
\be
|
\be
|
||||||
|
Loading…
Reference in New Issue
Block a user