Category:Berry phases: Difference between revisions

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All tags and articles that deal with Berry phase calculations are members of this category.
The polarization in a periodic system can be computed using the [[Berry_phases_and_finite_electric_fields#Modern_Theory_of_Polarization| berry phase formulation of the polarization]] (often referred to as the modern theory of polarization). The calculation of the polarization is activated using {{TAG|LBERRY}}. To compute the three components of the polarization vector, we recommend using {{TAGO|LCALCPOL}}.
== Theoretical Background ==


A description of the theory of Berry phases is given here: {{TAG|Berry phases and finite electric fields}}.
With a method to compute the polarization, one can compute the ground state with a [[Berry_phases_and_finite_electric_fields#Self-consistent_response_to_finite_electric_fields| finite electric field]] applied to the system.


== How to ==
Finally, by applying a small electric field {{TAG|EFIELD_PEAD}} along the three cartesian directions and computing the polarization, forces, and stress tensor it is possible to obtain [[Berry_phases_and_finite_electric_fields#Response_properties | dielectric tensor, Born-effective charges, and piezoelectric tensor]] respectively.
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These calculations can be automated inside VASP using {{TAG|LCALCEPS}}.
[[The_VASP_Manual|Contents]]


[[Category:VASP|Berry phases]][[Category:Dielectric Properties]]
 
[[Category:VASP|Berry phases]][[Category:Linear response]][[Category:Dielectric properties]]

Latest revision as of 14:55, 6 February 2024

The polarization in a periodic system can be computed using the berry phase formulation of the polarization (often referred to as the modern theory of polarization). The calculation of the polarization is activated using LBERRY. To compute the three components of the polarization vector, we recommend using LCALCPOL.

With a method to compute the polarization, one can compute the ground state with a finite electric field applied to the system.

Finally, by applying a small electric field EFIELD_PEAD along the three cartesian directions and computing the polarization, forces, and stress tensor it is possible to obtain dielectric tensor, Born-effective charges, and piezoelectric tensor respectively. These calculations can be automated inside VASP using LCALCEPS.

Pages in category "Berry phases"

The following 9 pages are in this category, out of 9 total.