Difference between revisions of "Manual:Linear Response"

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== Static Polarizabilities ==
+
=== Static Polarizabilities ===
  
 
The calculation of static polarizability (<math>\alpha_{ij}</math>) and the first hyperpolarizability (<math>\beta_{ijk}</math>) is supported. There are two ways to do this:
 
The calculation of static polarizability (<math>\alpha_{ij}</math>) and the first hyperpolarizability (<math>\beta_{ijk}</math>) is supported. There are two ways to do this:
  
=== Finite differences ===
+
===== Finite differences =====
  
 
This is calculated doing a numerical derivative of the total energy with respect to an applied electric field, it only gives the polarizability.  
 
This is calculated doing a numerical derivative of the total energy with respect to an applied electric field, it only gives the polarizability.  
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To use this run with ''RunMode = pol'', this will do several ground state calculations. The resulting tensor will be in the ''linear/polarizability'' file.
 
To use this run with ''RunMode = pol'', this will do several ground state calculations. The resulting tensor will be in the ''linear/polarizability'' file.
  
=== Linear Response ===  
+
===== Linear Response =====  
  
 
In this method the derivative of the energy is calculated analytically through Density Functional Perturbation Theory, is faster and more reliable that the previous method and also calculates the first hyperpolarizability tensor.
 
In this method the derivative of the energy is calculated analytically through Density Functional Perturbation Theory, is faster and more reliable that the previous method and also calculates the first hyperpolarizability tensor.
  
===== Ground state =====
+
======== Ground state ========
  
 
To do a polarizability calculation you need a gs calculation for the system with very well converged wave functions, the following convergency parameters are recommended:
 
To do a polarizability calculation you need a gs calculation for the system with very well converged wave functions, the following convergency parameters are recommended:
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</pre>
 
</pre>
  
===== Polarizability =====
+
======== Polarizability ========
  
 
After that you can calculate the hyperpolarizabity using ''RunMode = pol_lr''. This will run a self consistent iteration for each dimension, each one takes about 10-20 steps and the calculation time is about the same for the ground state. The results will be in the ''linear/'' directory in two files:
 
After that you can calculate the hyperpolarizabity using ''RunMode = pol_lr''. This will run a self consistent iteration for each dimension, each one takes about 10-20 steps and the calculation time is about the same for the ground state. The results will be in the ''linear/'' directory in two files:

Revision as of 01:48, 8 July 2006

Static Polarizabilities

The calculation of static polarizability () and the first hyperpolarizability () is supported. There are two ways to do this:

Finite differences

This is calculated doing a numerical derivative of the total energy with respect to an applied electric field, it only gives the polarizability.

To use this run with RunMode = pol, this will do several ground state calculations. The resulting tensor will be in the linear/polarizability file.

Linear Response

In this method the derivative of the energy is calculated analytically through Density Functional Perturbation Theory, is faster and more reliable that the previous method and also calculates the first hyperpolarizability tensor.

== Ground state ==

To do a polarizability calculation you need a gs calculation for the system with very well converged wave functions, the following convergency parameters are recommended:

EigenSolverFinalTolerance = 1e-10

ConvAbsDens = 0
ConvRelDens = 0
ConvAbsEv = 1e-10
ConvRelEv = 0
== Polarizability ==

After that you can calculate the hyperpolarizabity using RunMode = pol_lr. This will run a self consistent iteration for each dimension, each one takes about 10-20 steps and the calculation time is about the same for the ground state. The results will be in the linear/ directory in two files:


  • The polarizability_lr file contains the static polarizability given as a matrix and the mean static polarizablity

  • The beta_lr file which contains the first static hyperpolarizability given by components (as the tensor is symmetrical there are only 10 independent components). Finally there are the 3 values defined as


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