scholarly journals Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

2015 ◽  
Vol 11 (2) ◽  
pp. 518-527 ◽  
Author(s):  
Samuel F. Manzer ◽  
Evgeny Epifanovsky ◽  
Martin Head-Gordon
Keyword(s):  
Efficient Implementation ◽  
Atomic Resolution ◽  
Density Functionals ◽  
Resolution Of The Identity ◽  
Exact Exchange

Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

2021 ◽  
Vol 23 (35) ◽  
pp. 19558-19570
Author(s):  
Robert C. Chapleski ◽  
Alexander S. Ivanov ◽  
Kirk A. Peterson ◽  
Vyacheslav S. Bryantsev
Keyword(s):  
Phosphinic Acid ◽  
Theoretical Description ◽  
Density Functionals ◽  
Exact Exchange

Density functionals with high exact exchange (EHFX ≥ 50%) show the best agreement with CCSD(T)-DKH2 Am(iii)/Eu(iii) selectivities and MP2-DKH2 distances.

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

2018 ◽  
Vol 117 (9-12) ◽  
pp. 1226-1241 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Giovanni Scalmani ◽  
Michael J. Frisch
Keyword(s):  
Energy Density ◽  
Upper Bound ◽  
Exchange Energy ◽  
Density Functionals ◽  
Exact Exchange

Reducing density-driven error without exact exchange

2017 ◽  
Vol 19 (6) ◽  
pp. 4793-4801 ◽  
Author(s):  
Benjamin G. Janesko
Keyword(s):  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Density Functionals ◽  
Hydrogen Transfer Reaction ◽  
Exact Exchange ◽  
Reaction Barriers ◽  
Improved Performance

PBE calculations, performed non-self-consistently on densities evaluated with Rung 3.5 density functionals, give improved performance for hydrogen transfer reaction barriers.

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