6 papers
Screening phonon-mediated superconductors from static orbital Hamiltonians
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +6
The first-principles search for superconductors is severely limited by the high cost of electron-phonon coupling (EPC) calculations. Here we develop a low-cost, physically transpar…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Bridging Crystal Structure and Material Properties via Bond-Centric Descriptors
Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +7
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats…
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…
Neural Canonical Transformations for Quantum Anharmonic Solids of Lithium
Qi Zhang, Xiaoyang Wang, Rong Shi +3
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semi…
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
Jingkai Quan, Min-Ye Zhang, Nikita Rybin +5
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state phys…