Relative stability of FeS2polymorphs with the random phase approximation approach

2018 ◽  
Vol 6 (15) ◽  
pp. 6606-6616 ◽  
Author(s):  
Min-Ye Zhang ◽  
Zhi-Hao Cui ◽  
Hong Jiang
Keyword(s):  
Electron Correlation ◽  
Relative Stability ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Correct Prediction ◽  
Phase Approximation ◽  
Approximation Approach

We highlight the role of electron correlation in the correct prediction of the relative stability of FeS2polymorphs by ACFDT-RPA.

Phase diagram of charged dumbbells: A random phase approximation approach

2004 ◽  
Vol 70 (2) ◽  
Author(s):  
Alexander Kudlay ◽  
Alexander V. Ermoshkin ◽  
Monica Olvera de la Cruz
Keyword(s):  
Phase Diagram ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Phase Approximation ◽  
Approximation Approach

scholarly journals Investigation of the rhodium-catalyzed hydroboration of NHC-boranes: the role of alkene coordination and the origin of enantioselectivity

2019 ◽  
Vol 48 (47) ◽  
pp. 17605-17611
Author(s):  
Paola Nava ◽  
Momar Toure ◽  
Amel Abdou Mohamed ◽  
Jean-Luc Parrain ◽  
Olivier Chuzel
Keyword(s):  
Density Functional Theory ◽  
Random Phase Approximation ◽  
Density Functional ◽  
Random Phase ◽  
Approximation Methods ◽  
Phase Approximation ◽  
Functional Theory

The mechanism of the intramolecular enantioselective rhodium(i)-catalyzed hydroboration of NHC-boranes is investigated by experiments and calculations, using Density Functional Theory and Random Phase Approximation methods.

First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation

2016 ◽  
Vol 18 (43) ◽  
pp. 29914-29922 ◽  
Author(s):  
Zhi-Hao Cui ◽  
Feng Wu ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Relative Stability ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Anatase Tio2 ◽  
High Order ◽  
Phase Approximation ◽  
First Principles Study

By considering high-order correlations using the random phase approximation, rutile is correctly predicted to be more stable than anatase.

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