Interpretation of the Kohn–Sham Orbital Energies as Approximate Vertical Ionization Potentials

Journal of Chemical Physics - United States
doi 10.1063/1.1430255
Full Text
Abstract

Available in full text

Date
Authors
Publisher

AIP Publishing

Related search

Assigning Photoelectron Spectra of Transition Metal Organometallic Complexes on the Basis of Kohn-Sham Orbital Energies

English

Nonadditive Kinetic Potentials From Inverted Kohn-Sham Problem

International Journal of Quantum Chemistry
Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2017English

On Atoms-In-Molecules Energies From Kohn-Sham Calculations

ChemPhysChem
Theoretical ChemistryPhysicalOpticsAtomicMolecular Physics,
2017English

ERRATUM: Nonadditive Kinetic Potentials From Inverted Kohn-Sham Problem

International Journal of Quantum Chemistry
Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2018English

Nuclear Magnetic Resonance Chemical Shifts With the Statistical Average of Orbital-Dependent Model Potentials in Kohn–Sham Density Functional Theory

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2003English

Kohn-Sham Orbitals and Potentials From Quantum Monte Carlo Molecular Densities

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

Bypassing the Kohn-Sham Equations With Machine Learning

Nature Communications
AstronomyGeneticsMolecular BiologyBiochemistryChemistryPhysics
2017English

On the Required Shape Corrections to the Local Density and Generalized Gradient Approximations to the Kohn–Sham Potentials for Molecular Response Calculations of (Hyper)polarizabilities and Excitation Energies

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2002English

Accurate Kohn-Sham Potential for The1s2s3Sstate of the Helium Atom: Tests of the Locality and the Ionization-Potential Theorems

Canadian Journal of Physics
AstronomyPhysics
2005English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy