RESPACK: An ab initio tool for derivation of effective low-energy model of material

Abstract

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

22pages, 18 figures, 16 tables, RESPACK website: https://sites.google.com/view/kazuma7k6r

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• $\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
• Hund flat band in a frustrated spinel oxide
• Anisotropic Optical Conductivity Accompanied by a Small Energy Gap in One-Dimensional Thermoelectric Telluride Ta4SiTe4
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
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• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
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• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Constrained Random Phase Approximation: the spectral method
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices
• Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional Semiconductors
• Optical Properties of LiNbO${}_2$ thin films
• Reflectance spectral studies of spark plasma sintered tungsten carbide pellet
• Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)${}_2$AuCl${}_2$
• Fragment-orbital-dependent spin fluctuations in the single-component molecular conductor [Ni(dmdt)${}_2$]
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Relevance of long-range screening in Mott transition examined via a hydrogen lattice
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films