scholarly journals Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes

2017 ◽  
Vol 146 (4) ◽  
pp. 044102 ◽  
Author(s):  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Hybrid Schemes ◽  
Exact Exchange

Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange

2017 ◽  
Vol 19 (4) ◽  
pp. 2826-2833 ◽  
Author(s):  
A. Ramírez-Solís ◽  
C. M. Zicovich-Wilson ◽  
R. Hernández-Lamoneda ◽  
A. J. Ochoa-Calle
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Solid Oxygen ◽  
Ε Phase ◽  
Exact Exchange

The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate.

Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: Treatment of exact exchange and role of correlation

2005 ◽  
Vol 123 (1) ◽  
pp. 014319 ◽  
Author(s):  
Felipe A. Bulat ◽  
Alejandro Toro-Labbé ◽  
Benoît Champagne ◽  
Bernard Kirtman ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Conjugated Systems ◽  
Exact Exchange

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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