scholarly journals Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

2015 ◽  
Vol 11 (9) ◽  
pp. 4169-4181 ◽  
Author(s):  
James W. Furness ◽  
Joachim Verbeke ◽  
Erik I. Tellgren ◽  
Stella Stopkowicz ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

THERMAL PROPERTIES OF THE XB2(X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (12) ◽  
pp. 1350046
Author(s):  
HAVVA BOGAZ OZISIK ◽  
KEMAL COLAKOGLU ◽  
ENGIN DELIGOZ
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Debye Model ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The thermodynamic properties of AgB 2 and AuB 2 compounds in AlB 2 and OsB 2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Grüneisen parameter are calculated successfully and trends are discussed.

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59648-59654 ◽  
Author(s):  
X. K. Liu ◽  
W. Zhou ◽  
X. Liu ◽  
S. M. Peng
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Correlation Function ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

Dissociative and Associative Attachment of CO, N2, and NO to Iron Clusters Fe4, Fe4–, and Fe4+

2005 ◽  
Vol 1 (4) ◽  
pp. 220-229 ◽  
Author(s):  
G. L. Gutsev ◽  
M. D. Mochena ◽  
C. W. Bauschlicher
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Strong Dependence ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Charged Ions ◽  
Positively Charged

The lowest energy states of NFe4N, NFe4O, F e4N2, Fe4NO, and CFe4O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe4 cluster, while N2 attaches dissociatively to Fe4 and Fe4–, but associatively to Fe4 +. CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe4A+B→Fe4C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe4CO+O2→Fe4O+CO2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe4O2+ CO → Fe4O+CO2 is endothermic (+0.43 eV).

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