Rajendra R. Zope
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View article: A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method
A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method Open
The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to …
View article: How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? Open
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (zσ) as iso-orbital indicator, performs remarkably well for both thermochemical prop…
View article: How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? Open
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, performs remarkably well for both thermochemical p…
View article: Use of FLOSIC for understanding anion-solvent interactions
Use of FLOSIC for understanding anion-solvent interactions Open
An Achille’s heel of lower-rung density-functional approximations is that the highest-occupied-molecular-orbital energy levels of anions, known to be stable or metastable in nature, are often found to be positive in the worst case or above…
View article: Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations Open
Fermi-Löwdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is ob…
View article: Pressure-Dependent Magnetic Properties of Quasi-2D Cr<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub> and Mn<sub>3</sub>Si<sub>2</sub>Te<sub>6</sub>
Pressure-Dependent Magnetic Properties of Quasi-2D Cr<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub> and Mn<sub>3</sub>Si<sub>2</sub>Te<sub>6</sub> Open
Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipu…
View article: Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods Open
Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where th…
View article: Pressure dependent magnetic properties on bulk CrBr<sub>3</sub> single crystals
Pressure dependent magnetic properties on bulk CrBr<sub>3</sub> single crystals Open
The van der Waals class of materials offer an approach to two-dimensional magnetism as their spin fluctuations can be tuned upon exfoliation of layers. Moreover, it has recently been shown that spin-lattice coupling and long-range magnetic…
View article: How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions? Open
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 the tendency of density functional approximations…
View article: Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te6
Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te6 Open
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Such materials with weakly held layers allow re…
View article: Self-consistent implementation of locally scaled self-interaction-correction method
Self-consistent implementation of locally scaled self-interaction-correction method Open
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 uses an iso-orbital indicator to apply the SIC at each point…
View article: Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study Open
Accurate prediction of a spin-state energy difference is crucial for understanding the spin crossover phenomena and is very challenging for density functional approximations, especially for local and semi-local approximations due to deloca…
View article: Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study
Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study Open
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, …
View article: Self-consistent implementation of locally scaled self-interaction-correction method
Self-consistent implementation of locally scaled self-interaction-correction method Open
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at eac…
View article: A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution
A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution Open
We review two common numerical schemes for Coulomb potential evaluation that differ only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is based on finite-difference method (FDM) while the other is bas…
View article: Pressure dependent magnetic properties on bulk CrBr3 single crystals
Pressure dependent magnetic properties on bulk CrBr3 single crystals Open
View article: Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods Open
We examine the role of self-interaction error (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular, we analyze the effect of scaling down the self-interaction correction (SIC) for three nonempirical…
View article: Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods
Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods Open
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose, we use the well-known Perdew–Zunger self-interaction-correction (PZSIC) [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981…
View article: Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method
Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method Open
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not elect…
View article: Self-interaction corrected Kohn-Sham effective potentials using the\n density-consistent effective potential method
Self-interaction corrected Kohn-Sham effective potentials using the\n density-consistent effective potential method Open
Density functional theory (DFT) and beyond-DFT methods are often used in\ncombination with photoelectron spectroscopy to obtain physical insights into\nthe electronic structure of molecules and solids. The Kohn-Sham eigenvalues are\nnot el…
View article: Magnetic structure, excitations and short-range order in honeycomb Na <sub>2</sub> Ni <sub>2</sub> TeO <sub>6</sub>
Magnetic structure, excitations and short-range order in honeycomb Na <sub>2</sub> Ni <sub>2</sub> TeO <sub>6</sub> Open
Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic (AFM) transition temper…
View article: Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation
Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation Open
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transfor…
View article: Density-related properties from self-interaction corrected density functional theory calculations
Density-related properties from self-interaction corrected density functional theory calculations Open
The Perdew–Zunger self-interaction correction (PZ-SIC) removes unphysical electron self-interaction from calculations employing standard density functional approximations. Doing so improves many computed properties, bringing them into bett…
View article: How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? Open
This article investigates the role of self-interaction error on the molecular polarizabilities calculated within the local spin density and generalized gradient approximations.
View article: Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods Open
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modeled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz., the local spin densi…
View article: Study of self-interaction errors in density functional predictions of\n dipole polarizabilities and ionization energies of water clusters using\n Perdew-Zunger and locally scaled self-interaction corrected methods
Study of self-interaction errors in density functional predictions of\n dipole polarizabilities and ionization energies of water clusters using\n Perdew-Zunger and locally scaled self-interaction corrected methods Open
We studied the effect of self-interaction error (SIE) on the static dipole\npolarizabilities of water clusters modelled with three increasingly\nsophisticated, non-empirical density functional approximations (DFAs), viz. the\nlocal spin de…
View article: Self-interaction error overbinds water clusters but cancels in structural energy differences
Self-interaction error overbinds water clusters but cancels in structural energy differences Open
Significance Self-interaction error has long been identified as one of the limitations of practical density functional approximations. This error originates in the inability of approximate density functionals to exactly cancel self-Coulomb…
View article: Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties Open
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known constraints that a meta-GGA functional can, but it also exhib…
View article: Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Open
Regularized SCAN (rSCAN) gives molecular properties similar to SCAN except for atomization energies. After the removal of self-interaction errors, rSCAN describes properties slightly better than the self-interaction corrected SCAN.
View article: A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction Open
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applie…