Static dipole polarizability and binding energy of sodium clusters Nan (n=1–10): A critical assessment of all-electron based post Hartree–Fock and density functional methods

2004 ◽  
Vol 120 (14) ◽  
pp. 6487-6494 ◽  
Author(s):  
K. R. S. Chandrakumar ◽  
Tapan K. Ghanty ◽  
Swapan K. Ghosh
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Critical Assessment ◽  
Dipole Polarizability ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Sodium Clusters

Computational studies of hydrogen-related complexes in semiconductors

1995 ◽  
Vol 350 (1693) ◽  
pp. 203-214 ◽  
Keyword(s):  
Density Functional ◽  
Finite Extension ◽  
Equilibrium Structure ◽  
Computational Techniques ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Cluster Calculations ◽  
Localized Defects ◽  
Different Levels

The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the cal­culated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is neces­sary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.

scholarly journals Assessment of density functional methods for exciton binding energies and related optoelectronic properties

RSC Advances ◽  
2015 ◽  
Vol 5 (123) ◽  
pp. 101370-101376 ◽  
Author(s):  
Jui-Che Lee ◽  
Jeng-Da Chai ◽  
Shiang-Tai Lin
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Mean Absolute Error ◽  
Absolute Error ◽  
Binding Energies ◽  
Optoelectronic Properties ◽  
Exciton Binding Energy ◽  
Dft Methods ◽  
Density Functional Methods ◽  
Functional Methods

Mean absolute error (MAE) in exciton binding energy (Eb) from 9 DFT methods against benchmark CCSD and EOM-CCSD.

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