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Long-range-corrected Rung 3.5 density functional approximations.
Janesko BG, Proynov E, Scalmani G, Frisch MJ. Janesko BG, et al. J Chem Phys. 2018 Mar 14;148(10):104112. doi: 10.1063/1.5017981. J Chem Phys. 2018. PMID: 29544289
Rung 3.5 functionals are a new class of approximations for density functional theory. ...We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. ...
Rung 3.5 functionals are a new class of approximations for density functional theory. ...We test these in a new Rung 3.5 imple …
Deep learning-based behavioral profiling of rodent stroke recovery.
Weber RZ, Mulders G, Kaiser J, Tackenberg C, Rust R. Weber RZ, et al. BMC Biol. 2022 Oct 15;20(1):232. doi: 10.1186/s12915-022-01434-9. BMC Biol. 2022. PMID: 36243716 Free PMC article.
Building on this rigor motion tracking, a comprehensive post-analysis (with >100 parameters) unveils biologically relevant differences in locomotor profiles after a stroke over a time course of 3 weeks. We further refine the widely used ladder rung test using deep learn …
Building on this rigor motion tracking, a comprehensive post-analysis (with >100 parameters) unveils biologically relevant differences in …
Nonlocal rung-3.5 correlation from the density matrix expansion: Flat-plane condition, thermochemistry, and kinetics.
Ramos C, Janesko BG. Ramos C, et al. J Chem Phys. 2020 Oct 28;153(16):164116. doi: 10.1063/5.0025160. J Chem Phys. 2020. PMID: 33138396
The rung-3.5 approach to density functional theory constructs nonlocal approximate correlation from the expectation values of nonlocal one-electron operators. ...Here, we use the density matrix expansion (DME) to build rung-3.5 complements. We demonstrate how these …
The rung-3.5 approach to density functional theory constructs nonlocal approximate correlation from the expectation values of nonloca …
Unification of Perdew-Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals.
Janesko BG. Janesko BG. J Chem Phys. 2022 Oct 21;157(15):151101. doi: 10.1063/5.0109338. J Chem Phys. 2022. PMID: 36272781
This Communication presents a unified derivation of three different approximations used in density functional theory (DFT): the Perdew-Zunger self-interaction correction (PZSIC), the Hubbard correction DFT+U, and the Rung 3.5 density functionals. All three approximations c …
This Communication presents a unified derivation of three different approximations used in density functional theory (DFT): the Perdew-Zunge …
Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients.
Scalmani G, Frisch MJ, Janesko BG. Scalmani G, et al. J Chem Phys. 2020 Oct 28;153(16):164101. doi: 10.1063/5.0026269. J Chem Phys. 2020. PMID: 33138421
We present the formal extension of rung-3.5 ingredients to the calculation of magnetic properties. We add to the underlying nonlocal operators a dependence on the gauge of the magnetic field, and we derive the working equations for rung-3.5 expectation values in bas …
We present the formal extension of rung-3.5 ingredients to the calculation of magnetic properties. We add to the underlying nonlocal …
Rung 3.5 density functionals.
Janesko BG. Janesko BG. J Chem Phys. 2010 Sep 14;133(10):104103. doi: 10.1063/1.3475563. J Chem Phys. 2010. PMID: 20849160
This work proposes a new term on the "Jacob's ladder" of approximate exchange-correlation functionals in Kohn-Sham density functional theory. In these Rung 3.5 functionals, the exchange-correlation energy density at a point depends linearly (rather than quadratically) on t …
This work proposes a new term on the "Jacob's ladder" of approximate exchange-correlation functionals in Kohn-Sham density functional theory …
Nonspherical model density matrices for Rung 3.5 density functionals.
Janesko BG, Aguero A. Janesko BG, et al. J Chem Phys. 2012 Jan 14;136(2):024111. doi: 10.1063/1.3675681. J Chem Phys. 2012. PMID: 22260568
Rung 3.5 functionals also require a semilocal model for the one-particle density matrix. ...Global-hybrid-like combinations of semilocal and Rung 3.5 exchange, and empirical density matrix models, also show promise....
Rung 3.5 functionals also require a semilocal model for the one-particle density matrix. ...Global-hybrid-like combinations of semilo …
M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases.
Janesko BG, Verma P, Scalmani G, Frisch MJ, Truhlar DG. Janesko BG, et al. J Phys Chem Lett. 2020 Apr 16;11(8):3045-3050. doi: 10.1021/acs.jpclett.0c00549. Epub 2020 Apr 3. J Phys Chem Lett. 2020. PMID: 32208727
M11plus is a range-separated hybrid meta functional combining long-range nonlocal Hartree-Fock exchange with nonlocal rung-3.5 correlation. M11plus performs well for main-group thermochemistry, kinetics, and noncovalent interactions and especially well for radical species. …
M11plus is a range-separated hybrid meta functional combining long-range nonlocal Hartree-Fock exchange with nonlocal rung-3.5 correl …
M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. Verma P, et al. J Chem Theory Comput. 2019 Sep 10;15(9):4804-4815. doi: 10.1021/acs.jctc.9b00411. Epub 2019 Aug 5. J Chem Theory Comput. 2019. PMID: 31381338
Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree-Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correla …
Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta ter …
28 results