scholarly journals Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3

2016 ◽  
Vol 135 (6) ◽  
Author(s):  
Thiago M. Duarte ◽  
Prescila G. C. Buzolin ◽  
Ieda M. G. Santos ◽  
Elson Longo ◽  
Julio R. Sambrano
Keyword(s):  
Set Optimization ◽  
Basis Set ◽  
Vibrational Properties ◽  
Hybrid Functional ◽  
Basis Set Optimization

AB INITIO INVESTIGATION OF ELECTRONIC AND VIBRATIONAL PROPERTIES OF ZnS AND ZnSe CRYSTALS BY DIFFERENT XC-FUNCTIONALS

2009 ◽  
Vol 23 (19) ◽  
pp. 3845-3857 ◽  
Author(s):  
D. M. POPOVA ◽  
B. N. MAVRIN ◽  
A. V. SOLOV'YOV
Keyword(s):  
First Principles ◽  
Correlation Energy ◽  
Quantitative Description ◽  
Basis Set ◽  
Vibrational Properties ◽  
Hybrid Functional ◽  
Exchange Correlation ◽  
Zinc Blende ◽  
Dependent Potential ◽  
Projector Augmented Wave

Ground state properties of zinc-blende structures ZnS and ZnSe are investigated from first principles using plane wave basis, projector augmented wave method and local orbital-dependent potential, as well as a basis set of Gaussian-type functions with hybrid functionals for the approximation of exchange-correlation energy. The results of DFT calculations with the LDA, LDA+U, GGA, GGA+U, BLYP, B3P86, P3PW, BH-HP, KMLYP and B3LYP approximations are compared. It is shown that the hybrid functional B3LYP provides an accurate quantitative description of the structural, electronic and vibrational properties of ZnS and ZnSe in comparison with experimental data.

Localized basis set optimization

1999 ◽  
Vol 15 (3) ◽  
pp. 351-356 ◽  
Author(s):  
Keivan Esfarjani ◽  
Amir A. Farajian ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Set Optimization ◽  
Basis Set ◽  
Basis Set Optimization

scholarly journals Importance of Atomic-Like Basis Set Optimization for DFT Modelling of Nanomaterials

2019 ◽  
Vol 11 (2) ◽  
pp. 44-50
Author(s):  
E.V. Anikina ◽  
◽  
I.A. Balyakin ◽  
V.P. Beskachko ◽  
◽  
...  
Keyword(s):  
Set Optimization ◽  
Basis Set ◽  
Dft Modelling ◽  
Basis Set Optimization
Sign in / Sign up

Export Citation Format

Share Document