Keywords

Density Functional Theory Electron-phonon couplings Superconductivity High-throughput calculation Magnetism with spin-orbit couplings

We develop/contribute several open-source softwares as follows.

• wan2respack
  This is an interface code to use RESPACK (an open-source software to calculate screened Coulomb interactions) for Wannier functions obtained by wannier90.
• sparse-ir
  This is a collection of libraries to efficiently handle imaginary-time propagators. We frequently use this and contributed to create a tutorial.
• symwannier
  This is a code to construct Wannier functions from the wavefunctions on the irreducible Brillouin zone. This code can also calculate symmetry-adapted Wannier functions.
• cif2qewan
  This code generates input files for quantum-ESPRESSO and wannier90 from crystal structure files.
• lambda_weight
  This is a patch for quantum-ESPRESSO to improve the convergence of electron-phonon coupling constant, lambda, with respect to k and q mesh sizes.
• wannier90
  This is a code to calculate Maximally localized Wannier functions. Many developers contribute to the development of this code.