diff --git a/docs/source/mf_notes.md b/docs/source/mf_notes.md index f486ad3c4d1476a36b11d4cac21c114f918955e2..a8f55bffbcdd33f814cef0d3822c3e53430def8a 100644 --- a/docs/source/mf_notes.md +++ b/docs/source/mf_notes.md @@ -1,6 +1,6 @@ # Algorithm overview -## Derivation of the mean-field Hamiltonian +## The mean-field Hamiltonian ### Interacting problems @@ -82,8 +82,46 @@ V^\text{MF}_{nm} (R) = \sum_{i} \rho_{ii} (0) v_{in} (0) \delta_{nm} \delta(R) where now indices $i, n, m$ label the internal degrees of freedom of the unit cell and $R$ is the relative position between the two unit cells in terms of the lattice vectors. -## Numerical solution of the mean-field Hamiltonian +## Numerical implementation + +### Self-consistency loop In order to calculate the mean-field interaction in {eq}`mf_infinite`, we require the ground-state density matrix $\rho_{mn}(R)$. However, the density matrix in {eq}`density` is a functional of the mean-field interaction $\hat{V}^{\text{MF}}$ itself. -Therefore, +Therefore, we need to solve for both self-consistently. + +We define a single iteration of a self-consistency loop: + +$$ +\text{SCF}(\hat{V}^{\text{init, MF}}) \to \hat{V}^{\text{new, MF}}, +$$ + +such that it performs the following operations given an initial mean-field interaction $\hat{V}^{\text{init, MF}}$: + +1. Calculate the total Hamiltonian $\hat{H}(R) = \hat{H^0}(R) + \hat{V}^{\text{init, MF}}(R)$ in real-space. +2. Fourier transform the total Hamiltonian to the momentum space $\hat{H}(R) \to \hat{H}(k)$. +3. Calculate the ground-state density matrix $\rho_{mn}(k)$ in momentum space. + 1. Diagonalize the Hamiltonian $\hat{H}(k)$ to obtain the eigenvalues and eigenvectors. + 2. Calculate the fermi level $\mu$ given the desired filling of the unit cell. + 3. Calculate the density matrix $\rho_{mn}(k)$ using the eigenvectors and the fermi level $\mu$ (currently we do not consider thermal effects so $\beta \to \infty$). +4. Inverse Fourier transform the density matrix to real-space $\rho_{mn}(k) \to \rho_{mn}(R)$. +5. Calculate the new mean-field interaction $\hat{V}^{\text{new, MF}}(R)$ via {eq}`mf_infinite`. + +### Self-consistency criterion + +To define the self-consistency condition, we first introduce an invertible function $f$ that uniquely maps $\hat{V}^{\text{MF}}$ to a real-valued vector which minimally parameterizes it: + +$$ +f : \hat{V}^{\text{MF}} \to f(\hat{V}^{\text{MF}}) \in \mathbb{R}^N. +$$ + +Currently, $f$ parameterizes the mean-field interaction by taking only the upper triangular elements of the matrix $V^\text{MF}_{nm}(R)$ (the lower triangular part is redundant due to the Hermiticity of the Hamiltonian) and splitting it into a real and imaginary parts to form a real-valued vector. + +With this function, we define the self-consistency criterion as a fixed-point problem: + +$$ +f(\text{SCF}(\hat{V}^{\text{MF}})) = f(\hat{V}^{\text{MF}}). +$$ + +To solve this fixed-point problem, we utilize a root-finding function `scipy.optimize.anderson` which uses the Anderson mixing method to find the fixed-point solution. +However, our implementation also allows to use other custom fixed-point solvers by either providing it to `solver` or by re-defining the `solver` function.