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资源简介：
JARVIS-DFT
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创建时间：
2020-08-16
相关数据集
Nearly_Incommensurate_Overlayer_Systems_Vib_Properties
The vibrational and structural properties of Ag and Au overlayers on Cu(001) and Ni(001) surfaces are compared. Sample raw data and calculated phonon density of states obtained from MD simulations usi
NIAID Data Ecosystem70
Materials Experiment and Analysis Database: Material library with Bi,Mn,Sm,Fe deposited by INKJET on 2015-06-23 from Plate 00029045 annealed at 725.0C to add O on 2015-06-23
Files available via S3 at https://renc.osn.xsede.org/ini210004tommorrell/0_gregoire/ 2904.zip <a class="btn btn-xs piwik_download" type="application/octet-stream" href="https://renc.os
DataCite Commons2022-01-25 更新80
DFT-Based Multireference Diagnostics in the Solid State: Application to Metal–Organic Frameworks
When a many-body wave function of a system cannot be captured by a single determinant, high-level multireference (MR) methods are required to properly explain its electronic structure. MR diagnostics
NIAID Data Ecosystem60
