The trust-region self-consistent field method in Kohn–Sham density-functional theory

2005 ◽  
Vol 123 (7) ◽  
pp. 074103 ◽  
Author(s):  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
Andreas Köhn ◽  
Poul Jørgensen ◽  
Paweł Sałek ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Trust Region ◽  
Field Method ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

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