Matches in SemOpenAlex for { <https://semopenalex.org/work/W4292836125> ?p ?o ?g. }
Showing items 1 to 58 of
58
with 100 items per page.
- W4292836125 abstract "Relativistic two-component and four-component density functional calculations are carried out in a non-collinear formalism to describe spin-orbit interaction. The exchange-correlation functional itself is constructed as a straightforward generalization of the non-relativistic density functional approximation. However, spin-orbit coupling is a form of magnetic induction and generally leads to a non-vanishing paramagnetic current density. This means that functionals depending on the kinetic energy density such as meta-generalized gradient approximations and local hybrid functionals should be constructed in the framework of current density functional theory (CDFT), which is (almost) exclusively used in the regime of strong magnetic fields. Herein, we present a CDFT approach for spin-orbit coupling, which leads to current-dependent terms in the potential and its derivatives. The ansatz is implemented for the exchange-correlation potential and the exchange-correlation kernel, making it applicable to a wide range of molecular properties. We assess the importance of the current density terms for ground-state energies, excitation energies, nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants, as well as hyperfine coupling constants and ∆g-shifts in electron paramagnetic resonance (EPR) spectroscopy. The most notable changes are found for EPR properties. The impact of the current-dependent terms rises with the number of unpaired electrons and consequently EPR properties are more sensitive towards CDFT. Considerable changes in the results are observed for the strongly constrained and appropriately normed (SCAN) functionals, as well as the B97M family and TASK. The current density terms are less important when exact exchange is incorporated. Consequently, the results with (local) hybrid functionals are not substantially affected. At the same time, the current density does not notably increase the computational costs for hybrid functionals, but the current-dependent kernel ensures the stability of response calculations in all cases. We therefore strongly recommend to use the framework of CDFT for self-consistent spin-orbit calculations." @default.
- W4292836125 created "2022-08-24" @default.
- W4292836125 creator A5011435628 @default.
- W4292836125 creator A5078751486 @default.
- W4292836125 creator A5079304905 @default.
- W4292836125 date "2022-08-23" @default.
- W4292836125 modified "2023-09-28" @default.
- W4292836125 title "Current density functional framework for spin–orbit coupling" @default.
- W4292836125 doi "https://doi.org/10.26434/chemrxiv-2022-4q7x7" @default.
- W4292836125 hasPublicationYear "2022" @default.
- W4292836125 type Work @default.
- W4292836125 citedByCount "0" @default.
- W4292836125 crossrefType "posted-content" @default.
- W4292836125 hasAuthorship W4292836125A5011435628 @default.
- W4292836125 hasAuthorship W4292836125A5078751486 @default.
- W4292836125 hasAuthorship W4292836125A5079304905 @default.
- W4292836125 hasBestOaLocation W42928361251 @default.
- W4292836125 hasConcept C121332964 @default.
- W4292836125 hasConcept C124712363 @default.
- W4292836125 hasConcept C152365726 @default.
- W4292836125 hasConcept C183276030 @default.
- W4292836125 hasConcept C184779094 @default.
- W4292836125 hasConcept C185592680 @default.
- W4292836125 hasConcept C22693506 @default.
- W4292836125 hasConcept C26873012 @default.
- W4292836125 hasConcept C42704618 @default.
- W4292836125 hasConcept C62520636 @default.
- W4292836125 hasConcept C9249130 @default.
- W4292836125 hasConcept C97355855 @default.
- W4292836125 hasConceptScore W4292836125C121332964 @default.
- W4292836125 hasConceptScore W4292836125C124712363 @default.
- W4292836125 hasConceptScore W4292836125C152365726 @default.
- W4292836125 hasConceptScore W4292836125C183276030 @default.
- W4292836125 hasConceptScore W4292836125C184779094 @default.
- W4292836125 hasConceptScore W4292836125C185592680 @default.
- W4292836125 hasConceptScore W4292836125C22693506 @default.
- W4292836125 hasConceptScore W4292836125C26873012 @default.
- W4292836125 hasConceptScore W4292836125C42704618 @default.
- W4292836125 hasConceptScore W4292836125C62520636 @default.
- W4292836125 hasConceptScore W4292836125C9249130 @default.
- W4292836125 hasConceptScore W4292836125C97355855 @default.
- W4292836125 hasLocation W42928361251 @default.
- W4292836125 hasLocation W42928361252 @default.
- W4292836125 hasOpenAccess W4292836125 @default.
- W4292836125 hasPrimaryLocation W42928361251 @default.
- W4292836125 hasRelatedWork W1972376769 @default.
- W4292836125 hasRelatedWork W1979086769 @default.
- W4292836125 hasRelatedWork W2049609290 @default.
- W4292836125 hasRelatedWork W2056258795 @default.
- W4292836125 hasRelatedWork W2071965345 @default.
- W4292836125 hasRelatedWork W2073590755 @default.
- W4292836125 hasRelatedWork W2093898784 @default.
- W4292836125 hasRelatedWork W2136610312 @default.
- W4292836125 hasRelatedWork W2148792577 @default.
- W4292836125 hasRelatedWork W2302431795 @default.
- W4292836125 isParatext "false" @default.
- W4292836125 isRetracted "false" @default.
- W4292836125 workType "article" @default.