Self-consistent atomic deformation method for application of density functional theory

2008 ◽  
Vol 78 (4) ◽  
Author(s):  
L. L. Boyer ◽  
H. T. Stokes ◽  
M. M. Ossowski ◽  
M. J. Mehl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Deformation Method ◽  
Functional Theory ◽  
Self Consistent

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

A MinMax self-consistent-field approach for auxiliary density functional theory

2009 ◽  
Vol 130 (11) ◽  
pp. 114106 ◽  
Author(s):  
Andreas M. Köster ◽  
Jorge M. del Campo ◽  
Florian Janetzko ◽  
Bernardo Zuniga-Gutierrez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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