119 citations · 492 across the 20 of their papers we have counts for
20 papers
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
Rajendra R. Zope, Yoh Yamamoto, Tunna Baruah
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) as iso-orbital in…
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
Selim Romero, Yoh Yamamoto, Tunna Baruah +1
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…
Self-consistent implementation of locally scaled self-interaction-correction method
Yoh Yamamoto, Tunna Baruah, Po-Hao Chang +2
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…
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson +3
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 [J. P. Perdew and A. Zunger, Phys.…
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang +4
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self…
Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
Carlos M. Diaz, Luis Basurto, Santosh Adhikari +4
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 mo…
Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction
Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson +1
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(CHS)] in two oxidation states (, 1) using density-functional…
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations
Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope +1
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities an…
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Puskar Bhattarai, Biswajit Santra, Kamal Wagle +5
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interacti…
Local self-interaction correction method with a simple scaling factor
Selim Romero, Yoh Yamamoto, Tunna Baruah +1
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 approxi…
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
Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz +3
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density…
Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions
Yoh Yamamoto, Selim Romero, Tunna Baruah +1
The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides…
Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz +3
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known co…
A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation
Puskar Bhattarai, Kamal Wagle, Chandra Shahi +7
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energ…
Importance of self-interaction-error removal in density functional calculations on water cluster anions
Jorge Vargas, Peter Ufondu, Tunna Baruah +3
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 rec…
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz +5
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approxima…
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
Yoh Yamamoto, Carlos M. Diaz, Luis Basurto +3
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from se…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…
Franck-Condon Blockade in a Single-Molecule Transistor
E. Burzurí, Y. Yamamoto, M. Warnock +4
We investigate vibron-assisted electron transport in single-molecule transistors containing an individual Fe4 Single-Molecule Magnet. We observe a strong suppression of the tunneli…
Electron-vibron coupling effects on electron transport via a single-molecule magnet
Alexander McCaskey, Yoh Yamamoto, Michael Warnock +3
We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe, by using a model…