Phy5670/HubbardModel 2DCalculations: Difference between revisions
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<math> \delta\mu = \frac{1}{2} U \frac{N_f}{M} ; \mu = \mu_o +\frac{1}{2} U \frac{N_f}{M} + O(U^2) </math> | <math> \delta\mu = \frac{1}{2} U \frac{N_f}{M} ; \mu = \mu_o +\frac{1}{2} U \frac{N_f}{M} + O(U^2) </math> | ||
Alternativey, consider | |||
<math>\begin{align} | |||
\hat{H}-\mu \hat{N} = \\ | |||
-t \sum_{\sigma}\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}}(A_{2m,2n,\sigma}^{\dagger}B_{2m+1,2n,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m- 1,2n,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m,2n+1,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m,2n-1,\sigma}+h.c)\\ | |||
+ U\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}} (A_{2m,2n,\uparrow}^{\dagger}A_{2m,2n,\downarrow}^{\dagger}A_{2m,2n,\downarrow}A_{2m,2n,\uparrow} | |||
+B_{2m+1,2n+1,\uparrow}^{\dagger}B_{2m+1,2n+1,\downarrow}^{\dagger}B_{2m+1,2n+1,\downarrow}B_{2m+1,2n+1,\uparrow})\\ | |||
- \mu\sum_{\sigma}\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}}(A_{2m,2n,\sigma}^{\dagger}A_{2m,2n,\sigma}+B_{2m+1,2n+1,\sigma}^{\dagger}B_{2m+1,2n+1,\sigma}) | |||
\end{align}</math> | |||
==== Two-dimensional Hubbard Hamiltonian in Momentum Space ==== | ==== Two-dimensional Hubbard Hamiltonian in Momentum Space ==== |
Revision as of 02:46, 13 December 2012
Hubbard Model: 2D Calculations
Expansion of the Hubbard model Hamiltonian into two dimensions allows us to calculate various properties. In 2D, the Hamiltonian can be written as:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle H = -t \sum_{r=1}^{n_x} \sum_{s=1}^{n_y} \sum_{\sigma = \uparrow,\downarrow} (c_{r,s,\sigma}^{\dagger} c_{r+1,s,\sigma} + c_{r,s,\sigma}^{\dagger} c_{r,s+1,\sigma} + h.c. ) + U \sum_{r=1}^{n_x} \sum_{s=1}^{n_y} c_{r,s,\uparrow}^{\dagger} c_{r,s,\downarrow}^{\dagger}c_{r,s,\downarrow}c_{r,s,\uparrow} }
The grand canonical potential, Omega, is best calculated by using coherent state path integral. The grand partition function is defined as:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle Z = Tr \big[e^{-\beta (H - \mu N)} \big] = e^{-\beta \Omega} }
which can be expanded as:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle Z = Z_{0} \big\langle e^{-S_{int}} \big\rangle = Z_{0} e^{-\langle S_{int} \rangle} e^{\frac{1}{2}( \langle S_{int}^2 \rangle - \langle S_{int} \rangle^2)} = e^{-\beta \Omega_0}e^{-\beta \Omega_1}e^{-\beta \Omega_2} }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle S_{int} = \int_{0}^{\beta} d\tau H_{int} (\tau) }
which utilizes cumulant expansion. We begin to calculate the grand canonical potential by analyzing the contribution from Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle Z_0 } :
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle Z_{0} = \prod_k (1+e^{-\beta(E_k - \mu)})^2 = e^{2 \sum_k ln(1+e^{-\beta(E_k - \mu)})} = e^{-\beta \Omega_0} }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Omega_0 = -\frac{2}{\beta} \sum_k ln(1+e^{-\beta(E_k - \mu)}) }
Now we look at the contribution from the first order cumulant expansion. First we'll need to convert Hint to momentum space:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle c_{r,s,\sigma} = \frac{1}{\sqrt{M}} \sum_{k_x,k_y} e^{i k_x \cdot r} e^{i k_y \cdot s} c_{k_x,k_y,\sigma} }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle H_{int} = U \sum_{r=1}^{n_x} \sum_{s=1}^{n_y} c_{r,s,\uparrow}^{\dagger} c_{r,s,\downarrow}^{\dagger}c_{r,s,\downarrow}c_{r,s,\uparrow} }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = \frac{U}{M^2} \sum_{k_{x_1}...k_{x_4}} \sum_{k_{y_1}...k_{y_4}} e^{-ik_{x_1} r}e^{-ik_{x_2} r}e^{ik_{x_3} r}e^{ik_{x_4} r}e^{-ik_{y_1} s}e^{-ik_{y_2} s}e^{ik_{y_3} s}e^{ik_{y_4} s} c_{k_{x_1},k_{y_1},\uparrow}^{\dagger} c_{k_{x_2},k_{y_2},\downarrow}^{\dagger}c_{k_{x_3},k_{y_3},\downarrow}c_{k_{x_4},k_{y_4},\uparrow} }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = \frac{U}{M} \sum_{k_{x_1}...k_{x_4}} \sum_{k_{y_1}...k_{y_4}} \delta_{k_{x_1}+k_{x_2},k_{x_3}+k_{x_4}} \delta_{k_{y_1}+k_{y_2},k_{y_3}+k_{y_4}} c_{k_{x_1},k_{y_1},\uparrow}^{\dagger} c_{k_{x_2},k_{y_2},\downarrow}^{\dagger}c_{k_{x_3},k_{y_3},\downarrow}c_{k_{x_4},k_{y_4},\uparrow} }
For simplicity, we will combine the Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_x } and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_y } into a single index as Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k } . Evaluating the Kronecker deltas yields:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle H_{int} = \frac{U}{M} \sum_{k,k',q} c_{k,\uparrow}^{\dagger} c_{k',\downarrow}^{\dagger} c_{k'+q,\downarrow} c_{k-q,\uparrow} }
The only contraction combination possible, due to orthogonal spins, results in the following set of Green's functions:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \langle S_{int} \rangle = \bigg \langle \int_{0}^{\beta} d\tau \frac{U}{M} \sum_{k,k',q} c_{k,\uparrow}^{\dagger}(\tau) c_{k',\downarrow}^{\dagger}(\tau) c_{k'+q,\downarrow}(\tau) c_{k-q,\uparrow}(\tau) \bigg \rangle }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = \int_{0}^{\beta} d\tau \frac{U}{M} \sum_{k,k'} \big \langle \mathcal{G}_{0}(k\tau,k\tau)\mathcal{G}_{0}(k'\tau,k'\tau) \big \rangle }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = \int_{0}^{\beta} d\tau \frac{U}{M} \sum_{k,k'} n_{F}(\epsilon_{k}) n_{F}(\epsilon_{k'}) }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = {\beta} \frac{U}{M} \sum_{k,k'} n_{F}(\epsilon_{k}) n_{F}(\epsilon_{k'}) = \beta \Omega_1 }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Omega_1 = \frac{U}{M} \sum_{k,k'} n_{F}^2(\epsilon_k) }
Combining both terms, the grand canonical potential to first order is:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Omega = \Omega_0 + \Omega_1 = -\frac{2}{\beta} \sum_k ln(1+e^{-\beta(E_k - \mu)}) + \frac{U}{M} \sum_{k} n_{F}^2(\epsilon_k) }
Calculation of the Chemical Potential of Spin 1/2 Fermions on a 2-D Lattice
The Grand Canonical Potential for a 2-D lattice is defined as
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \Omega = -2 \beta \sum_{k}^{} ln(1 + e^{\beta (E_{k}-\mu)})+ \frac{U}{2} (\sum_k \frac{1}{e^{\beta (E_{k}-\mu)}+1)})^2 }
In the grand canonical scheme, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle N_f = - \frac{\partial{\Omega}}{\partial{\mu}} }
The interaction induced correction to the chemical potential, δµ, can be found in first order U.
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle -N_f = -\frac{2}{\beta} \sum_{k} \frac{\beta e^{-\beta(E_k-\mu)}}{e^{-\beta(E_k-\mu)}+1}+2 \frac{U}{M} (\sum_{k} \frac{1}{e^{\beta (E_{k}-\mu)}+1}) \sum_{k'} \frac{\beta e^{\beta (E_{k'}-\mu)}}{(e^{\beta (E_{k'}-\mu)}+1)^2} }
Using the definition, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mu=\mu_o + \delta\mu } , and expanding Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mu }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle = -2 \sum_{k} n_f(E_k-\mu_o-\delta\mu) -2\frac{U}{M}\sum_{k} n_f(E_k-\mu_o) \sum_{k'} n_f(E_{k'}-\mu_o) }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \simeq -2 \sum_{k} n_f(E_k-\mu_o) + 2\delta\mu \sum_{k'} n_f(E_{k'}-\mu_o)-2 \frac{U}{M}\sum_{k} n_f(E_k-\mu_o) \sum_{k'} n_f(E_{k'}-\mu_o) }
By definition,
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle N_f = 2 \sum_{k} n_f (E_k-\mu_o) }
As a result, solving for Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \delta\mu }
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \delta\mu = \frac{1}{2} U \frac{N_f}{M} ; \mu = \mu_o +\frac{1}{2} U \frac{N_f}{M} + O(U^2) }
Alternativey, consider
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \begin{align} \hat{H}-\mu \hat{N} = \\ -t \sum_{\sigma}\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}}(A_{2m,2n,\sigma}^{\dagger}B_{2m+1,2n,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m- 1,2n,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m,2n+1,\sigma}+A_{2m,2n,\sigma}^{\dagger}B_{2m,2n-1,\sigma}+h.c)\\ + U\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}} (A_{2m,2n,\uparrow}^{\dagger}A_{2m,2n,\downarrow}^{\dagger}A_{2m,2n,\downarrow}A_{2m,2n,\uparrow} +B_{2m+1,2n+1,\uparrow}^{\dagger}B_{2m+1,2n+1,\downarrow}^{\dagger}B_{2m+1,2n+1,\downarrow}B_{2m+1,2n+1,\uparrow})\\ - \mu\sum_{\sigma}\sum_{m=1}^{\frac{n_x}{2}}\sum_{n=1}^{\frac{n_y}{2}}(A_{2m,2n,\sigma}^{\dagger}A_{2m,2n,\sigma}+B_{2m+1,2n+1,\sigma}^{\dagger}B_{2m+1,2n+1,\sigma}) \end{align}}
Two-dimensional Hubbard Hamiltonian in Momentum Space
The Hamiltonian for the Hubbard model can be expressed in reciprocal space by performing a Fourier transformation of the real space Hamiltonian. This can be done by writing the creation and annihilation operators in terms of their Fourier series:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle C_{\sigma}(m,n) = \frac{1}{\sqrt{n_{x}n_{y}}}\sum_{k_{x},k_{y}}C_{\sigma}(k_{x},k_{y})e^{i k_{x}m}e^{i k_{y}n} } .
And likewise,
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle C_{\sigma}^{+}(m,n) = \frac{1}{\sqrt{n_{x}n_{y}}}\sum_{k_{x},k_{y}}C_{\sigma}^{+}(k_{x},k_{y})e^{-i k_{x}m}e^{-i k_{y}n} } ,
where, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n} are the discrete lattice site positions, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n_{x}} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n_{y}} are the number of sites in the Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle x} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle y} directions, respectively, and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_{x}} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle k_{y}} are the reciprocal space components to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n} . The total number of sites is then Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle M=n_{x}n_{y}} .
The Hamiltonian including both the direct hopping and interaction terms is:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle H = -t \sum_{m,n}\sum_{m',n'} \sum_{\sigma = \uparrow \downarrow} [C_{\sigma}^{+}(m,n) C_{\sigma}(m',n') + C_{\sigma}^{+}(m',n') C_{\sigma}(m,n)] + U \sum_{m,n}^{} C_{\uparrow}^{+}(m,n) C_{\downarrow}^{+}(m,n) C_{\downarrow}(m,n) C_{\uparrow}(m,n) }
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m'} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n'} can only be one lattice spacing away from Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle n} .
Substituting in the Fourier series for and , the resulting Hamiltonian is:
Since there is only direct hopping, and where when and vise-versa.
However, the sums over and create delta-functions:
, so
where is the number operator for the state .
Likewise, for the interaction term,
Implementing the delta-functions again,
where and .
The total Hamiltonian in reciprocal space is then
.