Zobrazeno 1 - 10
of 545
pro vyhledávání: '"Tavadze"'
Autor:
Tavadze, Pedram, Boucher, Reese, Avendaño-Franco, Guillermo, Kocan, Keenan X., Singh, Sobhit, Dovale-Farelo, Viviana, Ibarra-Hernández, Wilfredo, Johnson, Matthew B, Mebane, David S., Romero, Aldo H
Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard corrections to treat strongly correlated electronic states
Externí odkaz:
http://arxiv.org/abs/2109.07617
Autor:
Lang, Logan, Tavadze, Pedram, Tellez, Andres, Bousquet, Eric, Xu, He, Muñoz, Francisco, Vasquez, Nicolas, Herath, Uthpala, Romero, Aldo H.
Publikováno v:
In Computer Physics Communications April 2024 297
Autor:
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, Romero, Aldo H.
Publikováno v:
Computer Physics Communications 267, 108068 (2021)
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of this pack
Externí odkaz:
http://arxiv.org/abs/2012.04758
Autor:
Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, Romero, Aldo H.
The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each $k$-point in the Brillouin zone and band in an electronic structure calculation. This can be p
Externí odkaz:
http://arxiv.org/abs/1906.11387
Autor:
Viviana Dovale-Farelo, Pedram Tavadze, Logan Lang, Alejandro Bautista-Hernandez, Aldo H. Romero
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-12 (2022)
Abstract The search for new superhard materials is of great interest for extreme industrial applications. However, the theoretical prediction of hardness is still a challenge for the scientific community, given the difficulty of modeling plastic beha
Externí odkaz:
https://doaj.org/article/4420f90c0eba4a02ac1a9cada7a88faa
Akademický článek
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Autor:
Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
Abstract The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated elect
Externí odkaz:
https://doaj.org/article/406216400ae242adb9a0f8c600fbfa6a
Autor:
Wang, Yuxin, Wildfire, Christina, Khan, Tuhin S., Shekhawat, Dushyant, Hu, Jianli, Tavadze, Pedram, Quiñones-Fernández, Rosalynn, Moreno, Sara
Publikováno v:
In Chemical Engineering Journal 1 December 2021 425
Autor:
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, Romero, Aldo H.
Publikováno v:
In Computer Physics Communications October 2021 267