Spin-dependent optimized effective potential formalism for open and closed systems

2015 ◽  
Vol 92 (23) ◽  
Author(s):  
S. Rigamonti ◽  
C. M. Horowitz ◽  
C. R. Proetto
Keyword(s):  
Effective Potential ◽  
Closed Systems ◽  
Optimized Effective Potential ◽  
Potential Formalism

Improved effective-potential formalism for composite fields

1976 ◽  
Vol 14 (8) ◽  
pp. 2182-2190 ◽  
Author(s):  
T. Banks ◽  
S. Raby
Keyword(s):  
Effective Potential ◽  
Potential Formalism

scholarly journals Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

2020 ◽  
Author(s):  
Tim Gould ◽  
Leeor Kronik
Keyword(s):  
Potential Theory ◽  
Excited States ◽  
Effective Potential ◽  
Open Systems ◽  
Potential Operators ◽  
Optimized Effective Potential ◽  
Quantum Ensembles

Two important extensions of Kohn-Sham (KS) theory are generalized KS theory and ensemble KS theory. The former allows for non-multiplicative potential operators and greatly facilitates practical calculations with advanced, orbital-dependent functionals. The latter allows for quantum ensembles and enables the treatment of, e.g., open systems and excited states. Here, we combine the two extensions, both formally and practically, first via an exact yet complicated formalism, then via a computationally tractable variant that involves a controlled approximation of ensemble "ghost interactions" by means of an approach inspired by optimized effective potential theory. The resulting formalism is illustrated using selected examples. This opens the door to the application of generalized KS theory in more challenging quantum scenarios and to the improvement of ensemble theories for the purpose of practical and accurate calculations.<br>

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