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Updated: May 1, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Communication: self-interaction correction with unitary invariance in density functional theory.
Mark R Pederson1, Adrienn Ruzsinszky2, John P Perdew2
1Office of Basic Energy Sciences, SC22.1, U.S. Department of Energy, Washington, DC 20585, USA.
The Journal of Chemical Physics
|April 5, 2014
Summary
We developed a computationally efficient method to correct self-interaction errors in electronic structure calculations using Perdew-Zunger self-interaction correction (SIC). This advancement improves the accuracy of molecular atomization energies.
Area of Science:
- Quantum Chemistry
- Computational Materials Science
Background:
- Standard spin-density functionals suffer from self-interaction errors, impacting the accuracy of many-electron ground state calculations.
- The Perdew-Zunger self-interaction correction (SIC) offers a way to address these errors.
Purpose of the Study:
- To propose a novel, size-extensive construction of SIC orbitals.
- To enhance the computational efficiency of SIC, making it a true spin-density functional.
Main Methods:
- Developed a new method for constructing SIC orbitals via a unitary transformation.
- The transformation explicitly depends on the non-interacting one-particle density matrix.
- Applied the new SIC construction to the local spin-density approximation.
Main Results:
- The proposed SIC construction is computationally efficient.
- The method results in a true spin-density functional.
- Applying this SIC to the local spin-density approximation improved molecular atomization energies.
Conclusions:
- The novel SIC orbital construction offers a more efficient and accurate approach to electronic structure calculations.
- This method holds promise for improving predictions in computational chemistry and materials science.
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