Výsledky vyhledávání - "Nagat Elkahwagy"

Diffusion Monte Carlo calculations on the low-lying states of LaX (X = Ge, As, Te)

Publikováno v: Canadian Journal of Physics. 101:235-241

The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potentia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bdd17b9bc09eaa99ea7f71cc4262beea
https://doi.org/10.1139/cjp-2022-0152

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Ab initio investigation on the low-lying states of LaX (X = Se, Sn, Sb)

Autor: Mahmoud Abdelfatah, Nagat Elkahwagy, Atif Ismail

Publikováno v: Canadian Journal of Physics. 99:735-740

Potential energy curves for the low-lying electronic states of the title molecules in their neutral and anionic forms have been calculated by means of the diffusion Monte Carlo method. The effect of different trial functionals has been investigated u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::17c4be88e4821e8a237047e32e4d29ff
https://doi.org/10.1139/cjp-2020-0568

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Diffusion Monte Carlo Calculations for Rare-earths: Applying the Long-range Corrected Scheme to Minnesota M06 Functional

Autor: S. M. A. Maize, Nagat Elkahwagy, Atif Ismail, K.R. Mahmoud

Publikováno v: Universal Journal of Physics and Application. 10:80-83

By employing the diffusion Monte Carlo (DMC) method, we test the success of the unpublished long-range corrected M06 (LC-M06) functional, compared to LC-BLYP functional, in improving the calculations of the ground and excited states energies for some

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e17b7e22204f1c31c773b3c6b05f03e0
https://doi.org/10.13189/ujpa.2016.100304

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Diffusion Monte Carlo Calculations for Rare-earths: Hartree-Fock, Hybrid B3LYP, and Long-range Corrected LC-BLYP Functional

Autor: K.R. Mahmoud, S. M. A. Maize, Atif Ismail, Nagat Elkahwagy

Publikováno v: Universal Journal of Physics and Application. 10:5-10

Our study aim is to make highlights on the failure or success of both popular B3LYP functional and long-range corrected LC-BLYP functional at different values of the range separation parameter in improving the ground state and excited states energies

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https://doi.org/10.13189/ujpa.2016.100102

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A Quantum Monte Carlo Study of Lanthanum

Autor: K.R. Mahmoud, Sana Maize, Nagat Elkahwagy, Atif Ismail

Publikováno v: World Journal of Condensed Matter Physics. :203-206

Pseudopotential calculations of the ground state energies of the Lanthanum neutral atom, first and second corresponding cations by means of the variational Monte Carlo (VMC) and the diffusion Monte Carlo (DMC) methods are performed. The first and the

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https://doi.org/10.4236/wjcmp.2013.34034

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Theoretical Investigation on the Low-Lying States of LaP Molecule

Autor: K.R. Mahmoud, Nagat Elkahwagy, S. M. A. Maize, Atif Ismail

Publikováno v: Chinese Physics Letters. 35:103101

The completely unexplored LaP molecule is investigated by ab initio methods. Potential energy curves for the low-lying states of LaP are constructed by means of the diffusion Monte Carlo method combined with three different trial functions. Spectrosc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::68ebf65461512188313daac0a338a513
https://doi.org/10.1088/0256-307x/35/10/103101

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