You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: docs/src/devdocs/fourier.md
+4-4Lines changed: 4 additions & 4 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -1,4 +1,4 @@
1
-
##Fourier transforms conventions
1
+
# Fourier transforms conventions
2
2
3
3
This document presents a brief overview of Fourier transforms in the tight-binding setting, focusing on two conventions that have been used during the development of this codebase.
4
4
@@ -10,7 +10,7 @@ Specifically, we distinguish between two common conventions for the Fourier tran
10
10
11
11
In the following sections, we will carefully examine both conventions and demonstrate how they are related to each other.
###Time-reversal representation: theory of corepresentations
15
+
## Time-reversal representation: theory of corepresentations
16
16
17
17
We start by considering the combined action of anti-unitary operator $\Theta$ with another linear
18
18
or nonlinear operator $\mathcal{O}$.
@@ -30,7 +30,7 @@ This demonstrates that the product of the two operators does not lead to just a
30
30
product of the corresponding matrix representatives, but leads, in addition, to
31
31
a c-conjugation of the matrix representative of $\mathcal{O}$.
32
32
33
-
####Construction of corepresentations (corep)
33
+
### Construction of corepresentations (corep)
34
34
35
35
We consider a magnetic space group $\mathcal{M}$ which we write as
36
36
@@ -128,7 +128,7 @@ $\mathcal{N}$.
128
128
\Gamma^*(\mathcal{C}) = \Gamma(\mathcal{BC}).
129
129
```
130
130
131
-
#####Specialization to grey groups
131
+
#### Specialization to grey groups
132
132
133
133
We now specialize to grey groups (type II), the case relevant to us.
134
134
Here $\mathcal{A} = \Theta$ and $\mathcal{N} = \mathcal{G}$, where $\mathcal{G}$
@@ -184,7 +184,7 @@ obtain
184
184
In the implementation, we assume that it sufficient to consider only $\Theta$ to incorporate the all constraints associated with the anti-unitary elements of the group.
185
185
This is justified by our focus on gray groups, which can always decomposed as $\mathcal{M} = \mathcal{G} \otimes \{E, \Theta\}$; i.e., $\Theta$ is a generator of the anti-unitary parts of $\mathcal{M}.
186
186
187
-
#####Three scenarios for the co-representation
187
+
#### Three scenarios for the co-representation
188
188
189
189
Given the co-representation $\Gamma$ constructed above, three scenarios arise
190
190
depending on the relationship between $\Psi$ and $\Theta\Psi$:
@@ -205,7 +205,7 @@ the representations beforehand using `realify` in Crystalline.jl, which
205
205
constructs explicit co-representations in cases 2 and 3 so that the
206
206
combined basis transforms under a single real representation.
207
207
208
-
###Quantization of TRS action on creation and annihilation operators
208
+
## Quantization of TRS action on creation and annihilation operators
209
209
210
210
Assuming a physically real basis (achieved via `physically_realify` in
211
211
Crystalline.jl), $\Theta$ acts trivially on the real-space orbitals and
@@ -233,7 +233,7 @@ general single-particle state:
233
233
\hat{a}_{I,-\mathbf{k}}}
234
234
```
235
235
236
-
###Finding an explicitly real form of irrep matrices
236
+
## Finding an explicitly real form of irrep matrices
237
237
238
238
An explicit real, or physically real, form of a set of irrep matrices is one
239
239
where the associated matrices $D(g)$ have the following property:
@@ -316,14 +316,14 @@ Identifying $\tilde{D}(g) = W D(g) W^{-1}$ we clearly obtain the desired
316
316
invariance under complex conjugation since $\tilde{D}^*(g) = (W D_g W^{-1})^* =
317
317
W^* D_g^* (W^{-1})^* = W D_g W^{-1} = \tilde{D}(g)$.
318
318
319
-
###Theory of representations in crystalline systems
319
+
## Theory of representations in crystalline systems
320
320
321
321
This section describes how to express a general Hamiltonian in a symmetry-adapted
322
322
basis and derives the resulting symmetry constraints. We first study the action
323
323
of a symmetry transformation on a basis set in $k$-space, and then derive the
324
324
constraints that the Hamiltonian matrix must satisfy.
325
325
326
-
####Representation of symmetry operators using a basis
326
+
### Representation of symmetry operators using a basis
327
327
328
328
Following the deductions made by Bradlyn *et al.* in Ref. [1].
0 commit comments