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documentation:language_reference:objects:tightbinding:start [2024/09/18 12:08] – Sina Shokri | documentation:language_reference:objects:tightbinding:start [2024/09/18 14:35] (current) – Sina Shokri | ||
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The object tight-binding defines the tight-binding structure of a crystal or a molecule, including the onsite energy of spin-orbitals and the local and non-local hopping among the spin-orbitals. The tight-binding object can be created directly in Lua using the function // | The object tight-binding defines the tight-binding structure of a crystal or a molecule, including the onsite energy of spin-orbitals and the local and non-local hopping among the spin-orbitals. The tight-binding object can be created directly in Lua using the function // | ||
The tight-binding objects are used to more efficiently generate cluster Hamiltonians (see // | The tight-binding objects are used to more efficiently generate cluster Hamiltonians (see // | ||
+ | |||
+ | For more details see the [[documentation: | ||
<code Quanty Example.Quanty> | <code Quanty Example.Quanty> | ||
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{" | {" | ||
} | } | ||
+ | |||
+ | print(" | ||
+ | print(HTB) | ||
print(" | print(" | ||
Line 35: | Line 40: | ||
<file Quanty_Output> | <file Quanty_Output> | ||
- | -- set parameters | + | Tight-binding object: |
- | dAB = 0.2 | + | |
- | tnn = 1.1 | + | Settings of a tight binding |
- | -- create the tight binding | + | |
- | HTB = NewTightBinding() | + | printout of Crystal Structure |
- | HTB.Name = "dichalcogenide tight binding" | + | Units: 2Pi (g.r=2Pi) Angstrom Absolute atom positions |
- | HTB.Cell = {{sqrt(3),0,0}, | + | Unit cell parameters: |
- | | + | a: |
- | {0,0,1}} | + | b: |
- | HTB.Atoms = { {"A", | + | c: |
- | | + | Reciprocal latice: |
- | HTB.Hopping | + | a: 3.6275987 |
- | | + | b: 0.0000000 |
- | | + | c: 0.0000000 |
- | | + | Number of atoms 2 |
- | | + | # 0 | A ( 0 ) at position |
- | | + | | p shell with 1 orbitals |
- | | + | # 1 | B ( 5 ) at position { |
- | | + | | p shell with 1 orbitals |
- | } | + | Containing a total number of 2 orbitals |
- | + | Hopping | |
- | print("create a periodic cluster Hamiltonian with 4 unit-cells along the z-axis:") | + | Hopping from 0 : A - p to 0 : A - p with translation vector in unit cells: |
- | HCl = CreateClusterHamiltonian(HTB, {" | + | Matrix = |
- | print(HCl) | + | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) |
+ | [ 0] | ||
+ | [ 0] -1.00000000E-01 | ||
+ | |||
+ | Hopping from 1 : B - p to 1 : B - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 0 : A - p to 1 : B - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 1 : B - p to 0 : A - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 0 : A - p to 1 : B - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 1 : B - p to 0 : A - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 0 : A - p to 1 : B - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] ([Rows][Collums]) | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | Hopping from 1 : B - p to 0 : A - p with translation vector in unit cells: | ||
+ | Matrix = | ||
+ | Real Part of Matrix with dimensions [Ni=1][Nj=1] | ||
+ | [ 0] | ||
+ | [ | ||
+ | |||
+ | |||
+ | |||
+ | create a periodic cluster Hamiltonian with 4 unit-cells along the z-axis: | ||
+ | |||
+ | Operator: Operator | ||
+ | QComplex | ||
+ | MaxLength | ||
+ | NFermionic modes = 8 (Number of fermionic modes (site, spin, orbital, ...) in the one particle basis) | ||
+ | NBosonic modes | ||
+ | |||
+ | Operator of Length | ||
+ | QComplex | ||
+ | N | ||
+ | C | ||
+ | C 1 A 1 | 1.00000000000000E-01 | ||
+ | C | ||
+ | C 1 A 0 | 3.30000000000000E+00 | ||
+ | C 2 A 2 | -1.00000000000000E-01 | ||
+ | C 3 A 3 | 1.00000000000000E-01 | ||
+ | C 2 A 3 | 3.30000000000000E+00 | ||
+ | C 3 A 2 | 3.30000000000000E+00 | ||
+ | C | ||
+ | C 5 A 5 | 1.00000000000000E-01 | ||
+ | C 4 A 5 | 3.30000000000000E+00 | ||
+ | C 5 A 4 | 3.30000000000000E+00 | ||
+ | C 6 A 6 | -1.00000000000000E-01 | ||
+ | C 7 A 7 | 1.00000000000000E-01 | ||
+ | C 6 A 7 | 3.30000000000000E+00 | ||
+ | C 7 A 6 | 3.30000000000000E+00 | ||
</ | </ | ||