scholarly journals Direct Energy Minimization Based on Exponential Transformation in Density Functional Calculations of Finite and Extended Systems

2021 ◽  
pp. 108047
Author(s):  
Aleksei V. Ivanov ◽  
Elvar Ö. Jónsson ◽  
Tejs Vegge ◽  
Hannes Jónsson
Keyword(s):  
Energy Minimization ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Exponential Transformation ◽  
Extended Systems ◽  
Direct Energy Minimization ◽  
Direct Energy

Direct energy minimization of excited singlet states

1981 ◽  
Vol 75 (12) ◽  
pp. 5759-5763 ◽  
Author(s):  
Luc Bouscasse ◽  
Danielle Bouin‐Roubaud ◽  
Thierry Avignon ◽  
H. H. Jaffé
Keyword(s):  
Energy Minimization ◽  
Excited Singlet ◽  
Singlet States ◽  
Direct Energy Minimization ◽  
Direct Energy ◽  
Excited Singlet States

Partitioning scheme for density functional calculations of extended systems

2009 ◽  
Vol 130 (14) ◽  
pp. 144104 ◽  
Author(s):  
Jiangping He ◽  
C. Di Paola ◽  
L. Kantorovich
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Extended Systems
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