官方服务：
资源简介：
DFPT input/output files for JARVIS-DFT.
应用场景：
创建时间：
2020-06-08
相关数据集
RESPACK: An ab initio tool for derivation of effective low-energy model of material
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 th
NIAID Data Ecosystem90
Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations
The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient ap
Figshare2007-11-14 更新60
Calculated phonon dispersion data with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals
Output file of phonon dispersion with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals calculated using CASTEP code
NIAID Data Ecosystem30
Charge Transfer during the Dissociation of H2 and the Charge State of H Atoms in Liquid Gallium
Ab initio calculations have been performed on the liquid gallium–hydrogen system at 100 °C. Gallium was found to interact with both free hydrogen atoms and H2, transferring charge in the process. Firs
Figshare2019-10-25 更新70
First-principles Study of the Structural Evolution of Microcline under High Pressure
Data sets for First-principles Study of the Structural Evolution of Microcline under High Pressure
Zenodo2026-01-28 更新40
