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Related Experiment Video

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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

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Optimized effective potential method for individual low-lying excited states.

V N Glushkov¹, M Levy

¹Department of Physics, National University, per Nauchny 13, Dnepropetrovsk 49050, Ukraine. v_n_glushkov@yahoo.com

The Journal of Chemical Physics

|May 12, 2007

Summary

This summary is machine-generated.

This study introduces an optimized effective potential (OEP) method within density functional theory (DFT) for calculating excited states. The approach ensures orthogonality, providing accurate excited-state energies for atoms and molecules.

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Last Updated: Jul 9, 2026

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Area of Science:

Quantum Chemistry
Computational Physics
Materials Science

Background:

Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
Calculating excited states in DFT requires addressing orthogonality constraints.
Existing methods for excited states can be computationally intensive.

Purpose of the Study:

To develop an optimized effective potential (OEP) approach for individual excited states within DFT.
To implement a straightforward method for handling orthogonality constraints.
To derive and test amended Kohn-Sham (KS) equations for excited states.

Main Methods:

Utilizing a variational principle with orthogonality constraints to derive OEP equations.
Developing local exchange potentials for excited states.
Employing a parametrized form of the effective DFT potential for simplification.
Performing exchange-only calculations for excited state energies.

Main Results:

Proposed amended Kohn-Sham (KS) equations for excited states with the same symmetry as the ground state.
Derived OEP equations that yield local potentials.
KS determinants minimize total energies and are orthogonal to lower energy states.
Demonstrated the method's performance on simple atoms and molecules.

Conclusions:

The presented OEP approach offers a viable method for calculating excited states in DFT.
The method effectively handles orthogonality constraints for accurate energy calculations.
The simplified OEP approach shows promise for computational chemistry applications.