A new mixing of Hartree–Fock and local density‐functional theories

1993 ◽  
Vol 98 (2) ◽  
pp. 1372-1377 ◽  
Author(s):  
Axel D. Becke
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Hartree Fock ◽  
Local Density Functional

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

DFT Study of the Monocyclic and Bicyclic Ring Geometries of C20

1995 ◽  
Vol 408 ◽  
Author(s):  
Zhiqiang Wang ◽  
Paul Day ◽  
Ruth Pachter
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Single Point ◽  
Dft Study ◽  
Functional Theory ◽  
Functional Approximation ◽  
Hartree Fock ◽  
Point Calculation ◽  
Local Density Functional

AbstractThe monocyclic and bicyclic ring geometries of C20 are optimized using both the local density functional approximation (LDA) and gradient-corrected density functional theory (BLYP). The energy of the bicyclic ring is found to be higher than that of the monocyclic ring in both LDA and BLYP calculations. The BLYP results confirm the previous single point calculation based on Hartree-Fock geometries[1], which is in favor of the monocyclic ring geometry, while the LDA results still favor the cage geometry. LDA frequencies of both ring geometries are also presented.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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