How do self-interaction errors associated with stretched bonds affect barrier height predictions?
Density functional theory (DFT) suffers from self-interaction errors (SIEs) that generally result
in the underestimation of chemical reaction barrier heights. This is commonly attributed to …
in the underestimation of chemical reaction barrier heights. This is commonly attributed to …
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe (II) complexes as case study
Accurate prediction of a spin-state energy difference is crucial for understanding the spin
crossover phenomena and is very challenging for density functional approximations …
crossover phenomena and is very challenging for density functional approximations …
Self-consistent implementation of locally scaled self-interaction-correction method
Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem.
Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that …
Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that …
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods
Systems with weakly bound extra electrons impose great challenges to semilocal density
functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia …
functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia …
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC
method that, when used with a ratio of kinetic energy densities (z σ) as iso-orbital indicator …
method that, when used with a ratio of kinetic energy densities (z σ) as iso-orbital indicator …
Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
HC Fitzhugh, JW Furness, MR Pederson… - Journal of Chemical …, 2023 - ACS Publications
Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have
been proposed as components for information-processing devices and storage units. For …
been proposed as components for information-processing devices and storage units. For …
Complexity reduction in self-interaction-free density functional calculations using the Fermi-L\" owdin self-interaction correction method
Fermi-L\" owdin (FLO) self-interaction-correction (SIC)(FLOSIC) method uses symmetric
orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes resulting in …
orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes resulting in …
An Investigation of Density Functional Approximations for Isotropic Magnetic Coupling in Transition Metal Complexes: A Contemporary Analysis of Performance and …
HC Fitzhugh - 2024 - search.proquest.com
Although density functional theory (DFT) is a proven workhorse for calculating ground state
properties of solid state and molecular systems, certain properties and systems lie beyond …
properties of solid state and molecular systems, certain properties and systems lie beyond …
Effect of self-interaction correction on molecular polarizabilities and core ionization energies
S Akter - 2023 - search.proquest.com
Abstract Density Functional Theory (DFT) is one of the most successful and popular
computational Quantum Mechanical approaches to understanding materials. DFT allows the …
computational Quantum Mechanical approaches to understanding materials. DFT allows the …