This file contains atomic positions and displacement vectors used in the study titled "Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions". The data is prov

ULiège Dataverse2025-01-01 更新20

Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory

第一性原理计算

材料结构模拟

Abstract This computer program solves self-consistently the Kohn-Sham equations for the valence electrons using the iterative method suggested by Car and Parrinello. The atomic geometry is determine

Mendeley Data20

Supplemental materials

玻璃态量子理论

凝聚态物理计算

Supplemental materials for Discovery and Application of the Two-Electron Quantum Theory of Glass States There are six sections and seven figures in this supplementary material.

Figshare2024-08-20 更新40

Research data for "Exceptionally deficient topological square-root insulators"

拓扑绝缘体

凝聚态物理计算

This repository contains the Research Data for the publication "Exceptionally deficient topological square-root insulators" Subhajyoti Bid and Henning SchomerusDepartment of Physics, Lancaster Univers

Zenodo2025-12-03 更新20