RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material

DOI10.1016/j.cpc.2020.107781arXiv2001.02351OpenAlexW2999327200MaRDI QIDQ6101383

Taichi Kosugi, Kazuyoshi Yoshimi, Yusuke Nomura, Terumasa Tadano, Yoshihide Yoshimoto, Mitsuaki Kawamura, Takahiro Misawa, Yuichi Motoyama, Kazuma Nakamura

Publication date: 31 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2001.02351

zbMATH Keywords

effective model derivation from first principlesmany-body perturbation calculationmaximally localized Wannier function

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Statistical mechanics, structure of matter (82-XX)

Related Items (2)

Interface tool from Wannier90 to RESPACK: \texttt{wan2respack} ⋮ \texttt{qeirreps}: an open-source program for \textsc{quantum ESPRESSO} to compute irreducible representations of Bloch wavefunctions

Cites Work

• A decomposition method with minimum communication amount for parallelization of multi-dimensional FFTs
• Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• A massively-parallel electronic-structure calculations based on real-space density functional theory
• FermiSurfer: Fermi-surface viewer providing multiple representation schemes
• mVMC -- open-source software for many-variable variational Monte Carlo method

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