Difference between revisions of "Tutorial:Optical spectra from Sternheimer"
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Revision as of 20:26, 3 September 2018
We have just seen how to calculate optical spectra in the time domain with a finite perturbation, and in a frequencydomain, linearresponse matrix formulation with the Casida equation. Now we will try a third approach, which is in the frequency domain and linear response but rather than using a pseudoeigenvalue equation as in Casida, uses a selfconsistent linear equation, the Sternheimer equation. This approach is also known as densityfunctional perturbation theory. It has superior scaling, is more efficient for dense spectra, and is more applicable to nonlinear response. One disadvantage is that one needs to proceed one frequency point at a time, rather than getting the whole spectrum at once. We will find we can obtain equivalent results with this approach for the optical spectra as for time propagation and Casida.
Ground state
Before doing linear response, we need to obtain the ground state of the system, for which we can use the same input file as for Tutorial:Optical spectra from Casida, but we will use a tighter numerical tolerance, which helps the Sternheimer equation to be solved more rapidly. Unlike for Casida, no unoccupied states are required. If they are present, they won't be used anyway.
CalculationMode
= gsUnitsOutput
= eV_angstromRadius
= 6.5*angstromSpacing
= 0.24*angstrom CH = 1.097*angstrom %Coordinates
"C"  0  0  0 "H"  CH/sqrt(3)  CH/sqrt(3)  CH/sqrt(3) "H"  CH/sqrt(3) CH/sqrt(3)  CH/sqrt(3) "H"  CH/sqrt(3) CH/sqrt(3)  CH/sqrt(3) "H"  CH/sqrt(3)  CH/sqrt(3)  CH/sqrt(3) %ConvRelDens
= 1e6