# Construction of transferable spherically averaged electron potentials

@article{Stokbro1994ConstructionOT, title={Construction of transferable spherically averaged electron potentials}, author={Kurt Stokbro and Nithaya Chetty and Karsten Wedel Jacobsen and Jens K. N{\o}rskov}, journal={Journal of Physics: Condensed Matter}, year={1994}, volume={6}, pages={5415-5421} }

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these potentials to construct the potential of a general system. To make contact with the reference system the neutral-sphere radius of each atom is used. The scheme can simplify calculations with partial wave methods in the atomic-sphere or muffin-tin approximation…

## Tables from this paper

## 2 Citations

Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model

- Chemistry, Physics
- 1996

Abstract We present molecular dynamics simulations of the Si(100) surface in the temperature range 1100–1750 K. To describe the total energy and forces we use the effective-medium tight-binding…

## References

SHOWING 1-10 OF 15 REFERENCES

Simplified method for calculating the energy of weakly interacting fragments.

- Physics, MedicinePhysical review. B, Condensed matter
- 1985

The method is applicable whenever the electron density of the coupled fragments does not deviate too markedly from a sum of isolated fragment densities and is particularly appropriate when full density-functional calculations are tractable for the isolated fragments but difficult for the coupled system.

Optimized and transferable densities from first-principles local density calculations

- Physics
- 1991

From ab initio pseudopotential calculations of the solid the authors extract atomic-like electron densities which, when overlapped in the crystal, reproduce the self-consistent density except for…

Self-Consistent Equations Including Exchange and Correlation Effects

- Physics
- 1965

From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high…

Ab initio potential for solids.

- Physics, MedicinePhysical review. B, Condensed matter
- 1992

A total-energy theory for a solid is presented, based on density-functional theory and consists of a succession of approximations that are equivalent to the usual effective-medium theory.

Tight-binding models and density-functional theory.

- Mathematics, MedicinePhysical review. B, Condensed matter
- 1989

It is shown how simple tight-binding models can be understood as stationary approximations to self-consistent density-functional theory and prescriptions for calculating all the required potentials and matrix elements are given.

Comment on the average potential of a Wigner solid

- Physics
- 1981

Ihm and Cohen have stated that it is not true that the zero of potential in a Wigner solid is arbitrary. We argue that it is arbitrary by demonstrating that the value obtained depends on how one…

Interatomic interactions in the effective-medium theory.

- Materials Science, MedicinePhysical review. B, Condensed matter
- 1987

This material is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted, except that material may be duplicated by you for your research use or educational purposes in electronic or print form.

THE INHOMOGENEOUS ELECTRON GAS.

- Physics
- 1964

This paper deals with the ground state of an interacting electron gas in an external potential $v(\mathrm{r})$. It is proved that there exists a universal functional of the density,…

Proceedings of the 15 th Tanigushi symposium

- Proceedings of the 15 th Tanigushi symposium
- 1993

J. Phys., Condens. Matter

- J. Phys., Condens. Matter
- 1991