GW Calculation

The GW approximation is now a widely used method in computational physics and chemistry for calculating electronic properties of materials, such as the electronic band structure and optical excitation spectra. In this method, the self-energy of the system is approximated by the product of the Green’s function (G) and the screened Coulomb interaction (W). The Green’s function describes the probability of finding an electron in a particular state, while the screened Coulomb interaction describes the interactions between electrons mediated by the surrounding atoms.

The method is readily available in FHI-aims and is exposed in GIMS through the GW calculation app. Similar to Band Structure calculation app, this app connects these elemental steps:

  1. Structure Builder;

  2. Control Generator;

  3. Input files downloader;

  4. Output Analyzer.

The main difference with the Band Structure calculation is the Control Generator step, where the most important GW keywords are exposed as inputs. Let’s go through them below.

GW calculation Control Generator screenshot

The first input, Perturbative quasiparticle correction, corresponds to the keyword qpe_calc which turns the GW calculation on. Its value can be chosen from a handful of options, which are documented both in the FHI-aims manual and within GIMS (hover the mouse over the label to see the tip). As the allowed values for qpe_calc differ depending on the periodicity of the structure, and in compliance with explicit is better than implicit principle, a sanity check of the validity of the chosen value is implemented.

There are two more required keywords at this step. First, the way of Analytic continuation of self-energy to the real frequency axis has to be chosen from two variants: two-pole fitting and Pade approximation (see the FHI-aims manual for the nice theoretical explanation). Also, if the system is periodic, the k-point density for the GW band structure calculation must be explicitly set.

The optional parameters that can be set include the number of frequency points on the imaginary axis to be used for analytical continuation. Other parameters can be set in Extra keywords section which is the last in the Control Generator. However, no sanity checks are run on this input, and the user themselves is responsible to creating the meaningful and non-contradictory file while using Extra keywords section.

The last input in the GW section can be used to prepare canonical DFT inputs in order to compare DFT and GW results, thus making it a kind of a workflow. When Also prepare DFT inputs is checked, the resultant archive contains two sets of input files: one for DFT calculation without GW approximation, and the other for the GW calculation, as well as the README file explaining next step. Upon finishing the calculations, the outputs can by analyzed simultaneously by archiving them and providing the archive to the Output Analyzer. There, band structures as well as densities of electronic states can be visualized and compared.