KPROJ: A Program for Unfolding Electronic and Phononic Bands
arXiv:2410.10910 · doi:10.1016/j.cpc.2025.109614
Abstract
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the -projection method, which projects the wavefunction of the supercell onto the -points in the Brillouin zone of the artificial primitive cell. It allows for obtaining an effective "local" band structure by performing partial integration over the wavefunctions, e.g., the unfolded band structure with layer-projection for interfaces and the weighted band structure in the vacuum for slabs. The layer projection is accelerated by a scheme that combines the Fast Fourier Transform (FFT) and the inverse FFT algorithms. It is now interfaced with a few first-principles codes based on plane waves such as VASP, Quantum Espresso, and ABINIT. In addition, it also has interfaces with ABACUS, a first-principles simulation package based on numerical atomic basis sets, and PHONOPY, a program for phonon calculations.
11 pages, 13 figures
References in corpus (32)
- VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
- Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
- Quantized Anomalous Hall Effect in Magnetic Topological Insulators
- DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
- Implementation strategies in phonopy and phono3py
- Quasi-free Standing Epitaxial Graphene on SiC by Hydrogen Intercalation
- DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
- PyProcar: A Python library for electronic structure pre/post-processing
- Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator
- Unfolding first-principles band structures
- Deep-Learning Density Functional Theory Hamiltonian for Efficient ab initio Electronic-Structure Calculation
- Unique gap structure and symmetry of the charge density wave in single-layer VSe
- Silicon liquid structure and crystal nucleation from ab-initio deep Metadynamics
- Epitaxial graphene on SiC(0001): More than just honeycombs
- Layer k-projection and unfolding electronic bands at interfaces
- Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions
- DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory
- Unfolding method for the first-principles LCAO electronic structure calculations
- Mode-decomposition based on crystallographic symmetry in the band-unfolding method
- Unfolding of the electronic structure through the induced representations of space groups: Application to Fe-based superconductors
- Direct observation of six-fold exotic fermions in topological semimetal PdSb
- First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding
- Effects of magnetic dopants in (LiMOH)FeSe (M = Fe, Mn, Co): a density-functional theory study using band unfolding technique
- Strongly correlated doped hole carriers in the superconducting nickelates: Their location, local many-body state, and low-energy effective Hamiltonian
- Experimental Evidence that Zn Impurities Pin Pair-Density-Wave Order in LaBaCuO
- Phonon Unfolding: A program for unfolding phonon dispersions of materials
- Quantum Unfolding: A program for unfolding electronic energy bands of materials
- Magnesium-intercalated graphene on SiC: highly n-doped air-stable bilayer graphene at extreme displacement fields
- Exchange splitting and exchange-induced non-reciprocal photonic behavior of graphene in CrI3-graphene vdW heterostructures
- Effects of interface oxygen vacancies on electronic bands of FeSe/SrTiO3(001)