Universal Journal of Physics and Application Vol. 10(3), pp. 80 - 83
DOI: 10.13189/ujpa.2016.100304
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Diffusion Monte Carlo Calculations for Rare-earths: Applying the Long-range Corrected Scheme to Minnesota M06 Functional

Nagat Elkahwagy ^1,*, Atif Ismail ^1,2, S. M. A. Maize ³, K. R. Mahmoud ^1
1 Physics Department, Faculty of Science, Kafrelsheikh University, Egypt
² Physics Department, Faculty of Applied Sciences, Umm al-Qura University, Saudi Arabia
³ Physics Department, Faculty of Science, Menoufia University, Egypt

ABSTRACT

By employing the diffusion Monte Carlo (DMC) method, we test the success of the unpublished long-range corrected M06 (LC-M06) functional, compared to LC-BLYP functional, in improving the calculations of the ground and excited states energies for some 4f- and 5f-rare-earths at different values of the range separation parameter μ. It is found that LC-M06 functional performs well for both the ground and the excited states of 4f-lanthanides. In addition, our results reveal that the optimal value of μ for the ground state lies between 0.40-0.50 a.u. while a smaller optimal value μ =0.35 a.u. is found for the excited states. However, LC-BLYP ground and excited states results at the optimal value of μ seem to be the best for 5f-actinides.

KEYWORDS
Diffusion Monte Carlo, Minnesota Functional, Rare-earths

Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] Nagat Elkahwagy , Atif Ismail , S. M. A. Maize , K. R. Mahmoud , "Diffusion Monte Carlo Calculations for Rare-earths: Applying the Long-range Corrected Scheme to Minnesota M06 Functional," Universal Journal of Physics and Application, Vol. 10, No. 3, pp. 80 - 83, 2016. DOI: 10.13189/ujpa.2016.100304.

(b). APA Format:
Nagat Elkahwagy , Atif Ismail , S. M. A. Maize , K. R. Mahmoud (2016). Diffusion Monte Carlo Calculations for Rare-earths: Applying the Long-range Corrected Scheme to Minnesota M06 Functional. Universal Journal of Physics and Application, 10(3), 80 - 83. DOI: 10.13189/ujpa.2016.100304.