scholarly journals Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

2018 ◽  
Vol 148 (13) ◽  
pp. 134112 ◽  
Author(s):  
Nicolas Dupuy ◽  
Michele Casula
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Open Shell ◽  
Singlet Ground State

VARIATIONAL COMPUTATIONS FOR EXCITONS IN QUANTUM DOTS: A QUANTUM MONTE CARLO STUDY

2011 ◽  
Vol 25 (01) ◽  
pp. 119-130
Author(s):  
A. YILDIZ ◽  
S. ŞAKİROĞLU ◽  
Ü. DOĞAN ◽  
K. AKGÜNGÖR ◽  
H. EPİK ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Three Dimensional ◽  
Monte Carlo Study ◽  
Wave Functions ◽  
Monte Carlo Techniques ◽  
Oscillator Basis ◽  
Ground State Energies

A study of variational wave functions for calculation of the ground-state energies of excitons confined in a two-dimensional (2D) disc-like and three-dimensional (3D) spherical parabolic GaAs quantum dots (QDs) is presented. We have used four variational trial wave functions constructed as the harmonic-oscillator basis multiplied by different correlation functions. The proposed correlation function formed by including linear expansion in terms of Hylleraas-like coordinates to the Jastrow factor is able to capture nearly exactly the ground-state energies of 3D excitons, and it properly account for the results of 2D excitons. Quantum Monte Carlo techniques combined with the proposed wave function are a powerful tool for studying excitons in parabolic QDs.

scholarly journals Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

2010 ◽  
Vol 132 (13) ◽  
pp. 139901 ◽  
Author(s):  
Jon M. Matxain ◽  
Elixabete Rezabal ◽  
Xabier Lopez ◽  
Jesus M. Ugalde ◽  
Laura Gagliardi
Keyword(s):  
Monte Carlo ◽  
Excited States ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Chem Phys
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