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4 papers
ZStar: An automated toolkit for polarization, Born effective charges, dielectric response, and infrared and Raman spectra calculations
Xudong Zhu, Junhong Li, Gan Jin +2
Born effective charges (BEC) link atomic displacements to polarization, connecting lattice vibrations to dielectric response and infrared activity. We present ZStar, an open-source…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Tuning of Berry Curvature Dipole in TaAs slabs: An effective Route to Enhance Nonlinear Hall Response
Hongsheng Pang, Gan Jin, Lixin He
In materials without inversion symmetry, Berry curvature dipole (BCD) arises from the uneven distribution of Berry curvature in momentum space. This leads to nonlinear anomalous Ha…
PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
Gan Jin, ongsheng Pang, Yuyang Ji +2
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is dire…