Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory

2021 ◽  
Vol 155 (3) ◽  
pp. 034103
Author(s):  
Montgomery Gray ◽  
John M. Herbert
Keyword(s):  
Perturbation Theory ◽  
Long Range ◽  
Density Functionals

scholarly journals Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

2021 ◽  
Author(s):  
Montgomery Gray ◽  
John Herbert
Keyword(s):  
Perturbation Theory ◽  
Asymptotic Behavior ◽  
Long Range ◽  
System Size ◽  
Second Order ◽  
Density Functionals ◽  
Hole Making ◽  
Large Systems ◽  
Automated Tuning ◽  
Order Dispersion

Long considered a failure, second-order symmetry-adapted perturbation theory (SAPT) based on Kohn-Sham orbitals, or SAPT(KS), can been resurrected for semiquantitative purposes using long-range corrected (LRC) density functionals whose asymptotic behavior is adjusted separately for each monomer. As in other contexts, correct asymptotic behavior can be enforced via "optimal tuning" of LRC functionals, based on the ionization energy theorem, but the tuning procedure is tedious, expensive for large systems, and comes with a troubling dependence on system size. Here, we show that essentially identical results are obtained using an automated tuning procedure based on the size of the exchange hole, making tuned "SAPT(wKS)" fast and convenient. In conjunction with SAPT-based methods that sidestep second-order dispersion, this procedure achieves benchmark-quality interaction energies, along with the usual SAPT energy decomposition, without the hassle of system-specific tuning.

scholarly journals Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

2021 ◽  
Author(s):  
Montgomery Gray ◽  
John Herbert
Keyword(s):  
Perturbation Theory ◽  
Asymptotic Behavior ◽  
Long Range ◽  
System Size ◽  
Second Order ◽  
Density Functionals ◽  
Hole Making ◽  
Large Systems ◽  
Automated Tuning ◽  
Order Dispersion

Long considered a failure, second-order symmetry-adapted perturbation theory (SAPT) based on Kohn-Sham orbitals, or SAPT(KS), can been resurrected for semiquantitative purposes using long-range corrected (LRC) density functionals whose asymptotic behavior is adjusted separately for each monomer. As in other contexts, correct asymptotic behavior can be enforced via "optimal tuning" of LRC functionals, based on the ionization energy theorem, but the tuning procedure is tedious, expensive for large systems, and comes with a troubling dependence on system size. Here, we show that essentially identical results are obtained using an automated tuning procedure based on the size of the exchange hole, making tuned "SAPT(wKS)" fast and convenient. In conjunction with SAPT-based methods that sidestep second-order dispersion, this procedure achieves benchmark-quality interaction energies, along with the usual SAPT energy decomposition, without the hassle of system-specific tuning.

Lunar landing and long-range earth re-entry guidance by application of perturbation theory

1964 ◽  
Vol 1 (2) ◽  
pp. 191-196 ◽  
Author(s):  
HENRY C. LESSING ◽  
PHILLIPS J. TUNNELL ◽  
ROBERT E. COATE
Keyword(s):  
Perturbation Theory ◽  
Long Range ◽  
Lunar Landing ◽  
Entry Guidance

Long-range corrected double-hybrid density functionals

2009 ◽  
Vol 131 (17) ◽  
pp. 174105 ◽  
Author(s):  
Jeng-Da Chai ◽  
Martin Head-Gordon
Keyword(s):  
Long Range ◽  
Density Functionals
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