RESPACK software to derive ab initio effective low-energy Hamiltonians and its extension to treat materials with strong spin-orbit interaction.*

RESPACK [1] is an open source library that allows to calculate electron correlation effects and to derive effective low-energy Hamiltonians starting from the density functional theory (DFT). The downfolding to low-energy Hamiltonians is achieved by combining maximally localized Wannier functions [2] and full (or constrained) random phase approximation. It can be interfaced with both Quantum ESPRESSO [3] and xTAPP [4]. Here, we present an extension of RESPACK to treat materials with strong spin orbit effects and application to various test materials.
[1] https://sites.google.com/view/kazuma7k6r
[2] N. Marzari et al. Rev. Mod. Phys. 84, 1419 (2012)
[3] www.quantum-espresso.org
[4] http://xtapp.cp.is.s.u-tokyo.ac.jp/