Lista de obras - Koblar Alan Jackson - Dominio Público Uruguay

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

artículo científico publicado en 2019

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

scientific article published on 01 June 2020

Accurate forces in a local-orbital approach to the local-density approximation

artículo científico publicado en 1990

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

scientific article published on 27 December 2018

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States

scientific article published on 03 September 2020

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

artículo científico publicado en 1992

Comment on "Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT"

artículo científico publicado en 2019

Donor levels and impurity-atom relaxation in nitrogen- and phosphorus-doped diamond

artículo científico publicado en 1990

Electronic states of group-IV endohedral atoms in C28

scientific article published on 01 December 1993

Enhanced stabilization of C60 crystals through doping

artículo científico publicado en 1992

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

artículo científico publicado en 1993

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

scientific article published on 01 October 2018

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

scientific article published on 01 October 2019

First-principles calculations of defect-induced lattice relaxation in ionic systems

artículo científico publicado en 1991

First-principles investigations of the polarizability of small-sized and intermediate-sized copper clusters

artículo científico publicado en 2005

First-principles study of the structural and electronic properties of Cu clusters

scientific article published on 01 April 1993

Ground and excited states of the NaCl:Cu+ impurity system

artículo científico publicado en 1988

H2 reactions on palladium clusters.

artículo científico publicado en 2013

H2 saturation on palladium clusters.

artículo científico publicado en 2015

Icosahedral to double-icosahedral shape transition of copper clusters

artículo científico publicado en 2012

Interpretation and Automatic Generation of Fermi-Orbital Descriptors

artículo científico publicado en 2019

Multiplet-dependent wave functions from the local-spin-density approximation with self-interaction correction

scientific article published on 01 January 1989

New theoretical model for the diamond 1s core exciton

scientific article published on 01 October 1991

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method

artículo científico publicado en 2018

Pseudoenergies for simulations on metallic systems

artículo científico publicado en 1991

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

artículo científico publicado en 2017

Self-interaction error overbinds water clusters but cancels in structural energy differences

scientific article published on 11 May 2020

Shape of small silicon clusters

artículo científico publicado en 1993

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

scientific article published on 20 November 2018

Si clusters are more metallic than bulk Si.

artículo científico publicado en 2016

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

artículo científico publicado en 2015

Stretched or noded orbital densities and self-interaction correction in density functional theory

scientific article published on 01 May 2019

Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters

artículo científico publicado en 2009

Structure and shape variations in intermediate-size copper clusters

artículo científico publicado en 2006

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

scientific article published on 01 October 2020

The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules

artículo científico publicado en 2020

The effect of geometry on cluster polarizability: studies of sodium, copper, and silicon clusters at shape-transition sizes

artículo científico publicado en 2011

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

scientific article published on 01 November 2019

Theoretical investigation of adsorption of molecular oxygen on small copper clusters

artículo científico publicado en 2011

Theory of magnetic and structural ordering in iron clusters

scientific article published on 01 September 1991

Theory of the electronic states and absorption spectrum of the LiCl:Ag+ impurity system

artículo científico publicado en 1990

Universality in size-driven evolution towards bulk polarizability of metals

scientific article published on 01 September 2018

Variational mesh for quantum-mechanical simulations

artículo científico publicado en 1990

Vibrational signatures for low-energy intermediate-sized Si clusters

artículo científico publicado en 1996

Lista de obras de Koblar Alan Jackson

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. II. Gauge consistency of the energy density at three levels of approximation

Accurate forces in a local-orbital approach to the local-density approximation

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Comment on "Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT"

Donor levels and impurity-atom relaxation in nitrogen- and phosphorus-doped diamond

Electronic states of group-IV endohedral atoms in C28

Enhanced stabilization of C60 crystals through doping

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

First-principles calculations of defect-induced lattice relaxation in ionic systems

First-principles investigations of the polarizability of small-sized and intermediate-sized copper clusters

First-principles study of the structural and electronic properties of Cu clusters

Ground and excited states of the NaCl:Cu+ impurity system

H2 reactions on palladium clusters.

H2 saturation on palladium clusters.

Icosahedral to double-icosahedral shape transition of copper clusters

Interpretation and Automatic Generation of Fermi-Orbital Descriptors

Multiplet-dependent wave functions from the local-spin-density approximation with self-interaction correction

New theoretical model for the diamond 1s core exciton

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method

Pseudoenergies for simulations on metallic systems

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

Self-interaction error overbinds water clusters but cancels in structural energy differences

Shape of small silicon clusters

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

Si clusters are more metallic than bulk Si.

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Stretched or noded orbital densities and self-interaction correction in density functional theory

Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters

Structure and shape variations in intermediate-size copper clusters

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

The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules

The effect of geometry on cluster polarizability: studies of sodium, copper, and silicon clusters at shape-transition sizes

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

Theoretical investigation of adsorption of molecular oxygen on small copper clusters

Theory of magnetic and structural ordering in iron clusters

Theory of the electronic states and absorption spectrum of the LiCl:Ag+ impurity system

Universality in size-driven evolution towards bulk polarizability of metals

Variational mesh for quantum-mechanical simulations

Vibrational signatures for low-energy intermediate-sized Si clusters