Diffusion Monte Carlo study of excitons and biexcitons in a mass-asymmetric electron–hole bilayer

2017 ◽  
Vol 19 (31) ◽  
pp. 20778-20785 ◽  
Author(s):  
Rajesh O. Sharma ◽  
L. K. Saini ◽  
Bhagwati Prasad Bahuguna
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ground State ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
Electron Hole ◽  
Bilayer System ◽  
System P ◽  
Diffusion Monte Carlo Method ◽  
Fixed Node

We employed the diffusion Monte Carlo method, under fixed node approximation, to investigate the various ground state properties of a mass-asymmetric electron–hole bilayer system.

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

2021 ◽  
pp. 1-6
Author(s):  
Nagat Elkahwagy ◽  
Mahmoud Abdelfatah ◽  
Atif Ismail
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ground State ◽  
Vibrational Frequency ◽  
Density Functional ◽  
Electronic States ◽  
Diffusion Monte Carlo ◽  
Functional Theory ◽  
Diffusion Monte Carlo Method

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 using single determinants constructed from density functional theory (DFT) orbitals with B3LYP, B3PW91, and M06-2X functions. Bond length, vibrational frequency, and electron affinity have also been numerically derived for the selected species and the ground state has been assigned. Spectroscopic parameters obtained are interpreted and compared to their isovalents, shedding some light on further investigations on the selected dimers.

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