Kernel code overview

This code constructs the direct and exchange Kernel matrix on the coarse grid. This is done essentially by computing Eqs 34, 35 and 42-46 of Rohlfing and Louie, PRB 62, 4927 (2000).

Summary of input and output files

Required input files

• kernel.inp: Input parameters.

• WFN_co[.h5]: Wavefunctions on coarse grid. Recommended: use an unshifted grid of the same size as the q-grid in epsmat[.h5]. Shift will increase number of q-vectors needed in epsmat[.h5]. The file will be read in HDF5 format (i.e. from file with .h5 extension) if the code is compiled with HDF5 support and the use_wfn_hdf5 is set in input. Information of spinor wavefunctions is initialized automatically.

• epsmat[.h5]: Inverse dielectric matrix ($q\ne 0$), created using epsilon. Must contain the all $q=k-k'$ generated from WFN_co[.h5], including with symmetry if use_symmetries_coarse_grid is set. The file has a .h5 extension if the code was built with HDF5 support.

• eps0mat[.h5]: Inverse dielectric matrix ($q\rightarrow 0$), created using epsilon The file has a .h5 extension if the code was built with HDF5 support. Note Kernel does not require quasiparticle eigenvalues. It may be run in parallel with sigma

Additional input

• WFNq_co[.h5]: Coarse-grid wavefunctions for finite-Q calculations. The file will be read in HDF5 format (i.e. from file with .h5 extension) if the code is compiled with HDF5 support and the use_wfn_hdf5 is set in input.

Output files

• bsedmat: Direct kernel matrix elements on unshifted coarse grid.

• bsexmat: Exchange kernel matrix elements on unshifted coarse grid.

• bsemat.h5: Includes data from both of above if compiled with HDF5 support. For specification, see bsemat.h5.spec.

Details: wings of epsilon

For semiconductors, the wings of $\chi$ have terms of the following form:

$$\langle vk | e^{i(G+q)r} | ck+q \rangle\langle ck+q | e^{-iqr} | vk \rangle$$

The matrix element on the right is $\langle u_{ck+q} | u_{vk} \rangle$ where $u$ is the periodic part of the Bloch function. From k.p perturbation theory, this matrix element is proportional to q. The matrix element on the left with a non-zero G is typically roughly a constant as a function of q for small q (q being a small addition to G).

Thus for a general G-vector, $\chi_\mathrm{wing}(G,q) \propto q$. This directly leads to the wings of the screened untruncated Coulomb interaction being proportional to 1/q. Note that this function changes sign as $q \rightarrow -q$. Thus, when treating the $q=0$ point, we set the value of the wing to zero (the average of its value in the mini-Brillouin zone (mBZ).

For G-vectors on high-symmetry lines, some of the matrix elements on the left of the equation above will be zero for $q=0$, and therefore proportional to q. For such cases, $\chi_\mathrm{wing}(G,q) \propto q^2$, and the wings of the screened Coulomb interaction are constant as a function of q. However, setting the $q\rightarrow 0$ wings to zero still gives us, at worst, linear convergence to the final answer with increased k-point sampling, because the $q\rightarrow 0$ point represents an increasingly smaller area in the BZ. Thus, we still zero out the $q\rightarrow 0$ wings, as discussed in A Baldereschi and E Tosatti, Phys. Rev. B 17, 4710 (1978).

In the future, it may be worthwhile to have the user calculate $\chi$ / $\epsilon$ at two q-points (a third q-point at $q=0$ is known) in order to compute the linear and quadratic coefficients of each $\chi_\mathrm{wing}(G,q)$ so that all the correct analytic limits can be taken. This requires a lot of messy code and more work for the user for only marginally better convergence with respect to k-points (the wings tend to make a small difference, and this procedure would matter for only a small set of the G-vectors).

It is important, as always, for the user to converge their calculation with respect to both the coarse k-point grid used in sigma and kernel as well as with the fine k-point grid in absorption.

Details: Finite Q kernel conventions

The internal convention for setting up the finite Q kernel differ from those discussed in Phys. Rev. Lett. 115, 176801 (2015).

Specifically when the exciton_Q_shift flag is used, a finite Q shift is applied to the valence state, not the conduction state. Explicity, with the convention $| cvkQ \rangle \equiv | ck \rangle |vk+Q \rangle$:

$$\langle cvkQ | K^x | c'v'k'Q \rangle = \sum_G M^*_{vc}(k,Q,G) v(Q+G) M_{v'c'}(k',Q,G)$$

$$\langle cvkQ | K^d | c'v'k'Q \rangle = -\sum_{GG'} M^*_{cc'}(k,Q,G) W_{GG'}(Q) M_{v'v}(k+Q,q,G)$$

where $M_{nn'}(k,Q,G) = \langle nk+Q |e^{i(Q+G) \cdot r} |n'k \rangle$

Tricks and hints

• To optimize distribution of work among MPI processors, choose the number of processors to divide:

  • $n_k^2$, if $n_\mathrm{pes} \le n_k^2$; or
  • $n_k^2 n_c^2$, if $n_\mathrm{pes} \le n_k^2 n_c^2$; or
  • $n_k^2 n_c^2 n_v^2$, if $n_\mathrm{pes} \le n_k^2 n_c^2 n_v^2$,

  where $n_\mathrm{pes}$ is the number of MPI ranks, $n_k$ is the number of symmetry-unfolded k-points, and $n_v$ ($n_c$) is the number of valence (conduction) bands included in the kernel calculation.

• Converters from old versions of file formats to current version are available in version 2.4.