Matches in SemOpenAlex for { <https://semopenalex.org/work/W4367292407> ?p ?o ?g. }
Showing items 1 to 59 of
59
with 100 items per page.
- W4367292407 abstract "Capturing strong correlation effects remains a key challenge for the development of improved exchange-correlation (XC) functionals in density functional theory. The recently proposed multiple radii functional (MRF) [J. Phys. Chem. Lett. 2017, 8, 2799; J. Chem. Theory Comput. 2019, 15, 3580] was designed to capture strong corre- lation effects seamlessly, as its mathematical structure draws from that of the exact XC functional in the limit of infinite correlations. The MRF functional provides a frame- work for building approximations along the density-fixed adiabatic connection, delivers accurate XC energy densities in the standard DFT gauge (same as that of the exact exchange energy density), and is free of one-electron self-interaction errors. To facilitate the development of XC functionals based on the MRF, we examine the behavior of the MRF functional when applied to uniform and scaled densities and consider how it can be made exact for the uniform electron gas. These theoretical insights are then used to build improved forms for the fluctuation function, an object that defines XC energy densities within the MRF framework. We also show how the MRF fluctuation function for physical correlation can be easily readjusted to accurately capture the XC functional in the limit of infinite correlations, demonstrating the versatility of MRF for building approximations for different correlation regimes. We describe the implementation of MRF using densities expanded on Gaussian basis sets, which improves the efficiency of previous grid-based MRF implementations. Finally, we present prospects for using the resulting MRF features for machine learning of XC approximations." @default.
- W4367292407 created "2023-04-29" @default.
- W4367292407 creator A5051569808 @default.
- W4367292407 creator A5075139712 @default.
- W4367292407 date "2023-04-27" @default.
- W4367292407 modified "2023-09-28" @default.
- W4367292407 title "Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation" @default.
- W4367292407 doi "https://doi.org/10.26434/chemrxiv-2023-dlbcj" @default.
- W4367292407 hasPublicationYear "2023" @default.
- W4367292407 type Work @default.
- W4367292407 citedByCount "0" @default.
- W4367292407 crossrefType "posted-content" @default.
- W4367292407 hasAuthorship W4367292407A5051569808 @default.
- W4367292407 hasAuthorship W4367292407A5075139712 @default.
- W4367292407 hasBestOaLocation W43672924071 @default.
- W4367292407 hasConcept C109663097 @default.
- W4367292407 hasConcept C121332964 @default.
- W4367292407 hasConcept C121864883 @default.
- W4367292407 hasConcept C134306372 @default.
- W4367292407 hasConcept C14036430 @default.
- W4367292407 hasConcept C151201525 @default.
- W4367292407 hasConcept C152365726 @default.
- W4367292407 hasConcept C163716315 @default.
- W4367292407 hasConcept C187691185 @default.
- W4367292407 hasConcept C2524010 @default.
- W4367292407 hasConcept C33923547 @default.
- W4367292407 hasConcept C62520636 @default.
- W4367292407 hasConcept C78458016 @default.
- W4367292407 hasConcept C86803240 @default.
- W4367292407 hasConceptScore W4367292407C109663097 @default.
- W4367292407 hasConceptScore W4367292407C121332964 @default.
- W4367292407 hasConceptScore W4367292407C121864883 @default.
- W4367292407 hasConceptScore W4367292407C134306372 @default.
- W4367292407 hasConceptScore W4367292407C14036430 @default.
- W4367292407 hasConceptScore W4367292407C151201525 @default.
- W4367292407 hasConceptScore W4367292407C152365726 @default.
- W4367292407 hasConceptScore W4367292407C163716315 @default.
- W4367292407 hasConceptScore W4367292407C187691185 @default.
- W4367292407 hasConceptScore W4367292407C2524010 @default.
- W4367292407 hasConceptScore W4367292407C33923547 @default.
- W4367292407 hasConceptScore W4367292407C62520636 @default.
- W4367292407 hasConceptScore W4367292407C78458016 @default.
- W4367292407 hasConceptScore W4367292407C86803240 @default.
- W4367292407 hasLocation W43672924071 @default.
- W4367292407 hasOpenAccess W4367292407 @default.
- W4367292407 hasPrimaryLocation W43672924071 @default.
- W4367292407 hasRelatedWork W1966517998 @default.
- W4367292407 hasRelatedWork W1974528945 @default.
- W4367292407 hasRelatedWork W2006702530 @default.
- W4367292407 hasRelatedWork W2030780149 @default.
- W4367292407 hasRelatedWork W2066628713 @default.
- W4367292407 hasRelatedWork W2071609911 @default.
- W4367292407 hasRelatedWork W2140561666 @default.
- W4367292407 hasRelatedWork W2279417489 @default.
- W4367292407 hasRelatedWork W2950412214 @default.
- W4367292407 hasRelatedWork W3100762796 @default.
- W4367292407 isParatext "false" @default.
- W4367292407 isRetracted "false" @default.
- W4367292407 workType "article" @default.