These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet [https://github.com/CPMD-code]. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: total energy, electrostatic energy, gradient correction energy, electronic gradient, nuclear gradient, force (-gradients), electrostatic calculations, static effects, all in the appropriate units. The results are presented in the paper.
Кључне речи:
ceramics / density functional theory / point defects / nanoparticles / electronic structure calculations
Извор:
VinaR, 2023
Издавач:
VinaR - Repository of the Vinča Institute of Nuclear Sciences
TY - DATA
AU - Najdhefer, Isidora
AU - Kapidžić, Ana
PY - 2023
UR - https://vinar.vin.bg.ac.rs/handle/123456789/13515
AB - These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet [https://github.com/CPMD-code]. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: total energy, electrostatic energy, gradient correction energy, electronic gradient, nuclear gradient, force (-gradients), electrostatic calculations, static effects, all in the appropriate units. The results are presented in the paper.
PB - VinaR - Repository of the Vinča Institute of Nuclear Sciences
T2 - VinaR
T1 - geoopt ZnO nanoparticles cluster calculations: Geometry optimization calculations
UR - https://hdl.handle.net/21.15107/rcub_vinar_13515
ER -
@misc{
author = "Najdhefer, Isidora and Kapidžić, Ana",
year = "2023",
abstract = "These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet [https://github.com/CPMD-code]. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: total energy, electrostatic energy, gradient correction energy, electronic gradient, nuclear gradient, force (-gradients), electrostatic calculations, static effects, all in the appropriate units. The results are presented in the paper.",
publisher = "VinaR - Repository of the Vinča Institute of Nuclear Sciences",
journal = "VinaR",
title = "geoopt ZnO nanoparticles cluster calculations: Geometry optimization calculations",
url = "https://hdl.handle.net/21.15107/rcub_vinar_13515"
}
Najdhefer, I.,& Kapidžić, A.. (2023). geoopt ZnO nanoparticles cluster calculations: Geometry optimization calculations. in VinaR
VinaR - Repository of the Vinča Institute of Nuclear Sciences..
https://hdl.handle.net/21.15107/rcub_vinar_13515
Najdhefer I, Kapidžić A. geoopt ZnO nanoparticles cluster calculations: Geometry optimization calculations. in VinaR. 2023;.
https://hdl.handle.net/21.15107/rcub_vinar_13515 .
