scholarly journals Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride

2004 ◽  
Vol 121 (20) ◽  
pp. 10026-10040 ◽  
Author(s):  
Cristian V. Diaconu ◽  
Art E. Cho ◽  
J. D. Doll ◽  
David L. Freeman
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Broken Symmetry ◽  
Nickel Hydride ◽  
Hybrid Density Functional

Optimized Structures of Bimetallic Systems:  A Comparison of Full- and Broken-Symmetry Density Functional Calculations

1996 ◽  
Vol 35 (11) ◽  
pp. 3079-3080 ◽  
Author(s):  
Timothy Lovell ◽  
John E. McGrady ◽  
Robert Stranger ◽  
Stuart A. Macgregor
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Broken Symmetry ◽  
Bimetallic Systems

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional

Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

2019 ◽  
Vol 125 (16) ◽  
pp. 165703
Author(s):  
Kodchakorn Simalaotao ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa ◽  
Jiraroj T-Thienprasert ◽  
Adisak Boonchun
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Native Defects ◽  
Hybrid Density Functional
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