Related papers: Self-interaction correction schemes for non-collin…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
We present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spin density functional theory (DFT). The key idea is to fit…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…
A recently proposed local self-interaction correction (LSIC) method [Zope \textit{et al.} J. Chem. Phys., 2019,{\bf 151}, 214108] when applied to the simplest local density approximation provides significant improvement over standard…
Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew-Zunger…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
A recently proposed exchange-correlation functional (Dewhurst et al. 10.1021/acs.jctc.7b01049) with in density functional theory, which ensures that the exchange-correlation magnetic field is source-free, is shown to give non-zero internal…
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…
The Fermi-L\"owdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to…
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact…
We have recently reported that the spin transfer torque switching current density is very sensitive to not only the junction sizes but also the exchange stiffness constants of the free layer according to the micromagnetic simulations. The…
The interplay between spin and heat currents at magnetic insulator|nonmagnetic metal interfaces has been a subject of much scrutiny because of both fundamental physics and the promise for technological applications. While ferrimagnetic and,…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron…
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…