Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
documentation:language_reference:objects:tightbinding:properties:start [2024/09/16 18:23] – Sina Shokridocumentation:language_reference:objects:tightbinding:properties:start [2024/09/18 18:08] (current) – Sina Shokri
Line 7: Line 7:
   * Cell: {a,b,c} defining the unit cell of the system. a, b and c are vectors of length 3 and define the uni-cell vectors.   * Cell: {a,b,c} defining the unit cell of the system. a, b and c are vectors of length 3 and define the uni-cell vectors.
   * ReciprocalCell: {a,b,c} the reciprocal cell, satisfying the condition $\vec{r}\cdot\vec{g}=2\pi$, where $\vec{r}$ are the unit-cell vectors and $\vec{g}$ are the reciprocal-cell vectors.   * ReciprocalCell: {a,b,c} the reciprocal cell, satisfying the condition $\vec{r}\cdot\vec{g}=2\pi$, where $\vec{r}$ are the unit-cell vectors and $\vec{g}$ are the reciprocal-cell vectors.
-  * Atoms: a list of atoms, their positions within the unit cell and their atomic shells (spin-orbitals). Each element has the format {Atom.Name, Atom.Position, {Atom.Shells}}. +  * Atoms: a list of atoms, their positions within the unit cell and their atomic shells (spin-orbitals). Each element has the format {Atom.Name, Atom.Position, {Atom.Shells}}. The Atom.Shells can be a list of atomic shell with arbitrary number of orbitals, including or not including spin. For example: {"H", {0,0,0}, { {"s", {"^{dn}", "^{up}"}, {"p",  {"_y^{dn}", "_y^{up}", "_z^{dn}", "_z^{up}", "_x^{dn}", "_x^{up}"} } } } } .
   * NAtoms: number of atoms in //TB.Atoms//   * NAtoms: number of atoms in //TB.Atoms//
-  * Hopping: A list of local and non-local hoppings among spin-orbitals. Each element has the format {spinOrb1, spinOrb1, {a,b,c}, $\{\{t_{\downarrow, \downarrow},t_{\downarrow, \uparrow}\},\{t_{\uparrow, \downarrow}, t_{\uparrow, \uparrow}\}\}$}, where here {a,b,c} is the distance between the two atoms and $\{\{t_{\downarrow, \downarrow},t_{\downarrow, \uparrow}\},\{t_{\uparrow, \downarrow}, t_{\uparrow, \uparrow}\}\}$ defines the hopping matrix elements (in second-quantization language: $ \Sigma t_{\sigma, \sigma'} a^{\dagger}_{\sigma} a_{\sigma'} $)+  * Hopping: A list of local and non-local hoppings among atomic shells. Each element has the format {Atom1.Shell_i, Atom2.Shell_j, {a,b,c}, T}, where here {a,b,c} is the distance between the two atoms and T is an array defines the hopping matrix elements among the spin-orbitals of Atom1.Shell_i and Atom1.Shell_j . (in second-quantization language: $ \Sigma t_{\sigma, \sigma'} a^{\dagger}_{\sigma} a_{\sigma'} $)
   * Units: {Units[1], Units[2], Units[3]} (see below)   * Units: {Units[1], Units[2], Units[3]} (see below)
-  * NF: number of fermionic modes +  * NF: number of fermionic modes 
-  * Hk: ...+
  
-The //Units// property is a list of three strings with the following contributions: +The //Units// property is a list of three strings with the following components: 
   * Units[1]: Sets the scaling for the reciprocal lattice, e.g., $\vec{r}\cdot\vec{g}=2\pi$ for "2Pi" or $\vec{r}\cdot\vec{g}=1$ for "NoPi". (standard value "2Pi")   * Units[1]: Sets the scaling for the reciprocal lattice, e.g., $\vec{r}\cdot\vec{g}=2\pi$ for "2Pi" or $\vec{r}\cdot\vec{g}=1$ for "NoPi". (standard value "2Pi")
   * Units[2]: Defines the unit of measurement as "Angstrom", "Bohr", or "nanometer". (standard value "Angstrom")   * Units[2]: Defines the unit of measurement as "Angstrom", "Bohr", or "nanometer". (standard value "Angstrom")

You are here: Quanty - a quantum many body script language » Documentation » Language Reference » Objects » Tight binding » Properties

Print/export