Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene

2002 ◽  
Vol 90 (2) ◽  
pp. 497-506 ◽  
Author(s):  
Humberto Soscún ◽  
Javier Hernández ◽  
Ramón Escobar ◽  
Carlos Toro-Mendoza ◽  
Ysaías Alvarado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dipole Polarizability ◽  
Functional Theory

Static Dipole Polarizability and Hyperpolarizability of F2 from Density Functional Theory Calculations. Similarities and Dissimilarities with Conventional ab initio Results

2006 ◽  
Vol 2 (3) ◽  
pp. 131-138 ◽  
Author(s):  
George Maroulis ◽  
Constantine Makris
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Dipole Polarizability ◽  
Ab Initio Methods ◽  
Internuclear Separation ◽  
Functional Theory ◽  
Yield Values

We have calculated the bond-length dependence of the static dipole polarizability and hyperpolarizability of F2 relying on finite-field density functional calculations. At the internuclear separation of Re = 2.66816 a0 we obtain α/ e2a0 2Eh-1 = 8.73 (B3LYP) and 8.60 (B3PW91),α./ e2a0 2Eh-1 = 6.42 (B3LYP) and 6.32 (B3PW91), γ / e4a04Eh-3 = 535 (B3LYP) and 503 (B3PW91) with a large, flexible [9s6p4d1f] basis set. For all three properties we observe that both B3LYPand B3PW91 yield values above the more accurate CCSD(T) results: CCSD(T) < B3PW91 < B3LYP. The discrepancy between DFT and conventional ab initio methods is more pronounced for the anisotropy of the (hyper)polarizability.

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

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