Add to ORKGThe Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical theory to study chemical and materials properties. The practical application of DFT requires an approximation to the exchange–correlation (XC) functional. These approximations suffer from self-interaction errors due to the incomplete cancellation of the self-Coulomb energy with the approximate self-exchange and correlation energy for one-electron densities. Systems with weakly-bound electrons impose great challenges to semi-local density functional approximations. We use recently developed local scaled self-interaction correction (LSIC) by Zope et al and the Perdew-Zunger SIC method using the Fermi-Löwdin orbitals to calculate the vertical detac...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
Density functional theory (DFT) has become a standard method for electronic structure calculations i...
Density functional theory (DFT) has become a standard method for electronic structure calculations i...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
Kohn-Sham density functional theory is a widely used method to estimate the ground state total energ...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
Accurate description of the excess charge in water cluster anions is challenging for standard semi-l...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
Density functional theory (DFT) has become a standard method for electronic structure calculations i...
Density functional theory (DFT) has become a standard method for electronic structure calculations i...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
Kohn-Sham density functional theory is a widely used method to estimate the ground state total energ...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
Accurate description of the excess charge in water cluster anions is challenging for standard semi-l...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...