Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Implement correction schemes for charged systems #29

Open
davidbowler opened this issue Jan 28, 2020 · 2 comments
Open

Implement correction schemes for charged systems #29

davidbowler opened this issue Jan 28, 2020 · 2 comments
Assignees
@davidbowler
Labels
area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: minor time: months type: enhancement Planned enhancement being suggested by developers

Comments

@davidbowler
Copy link
Contributor

There are a variety of correction schemes for charged periodic systems which should be implemented.
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code needs: assignment A developer must be assigned priority: minor time: months type: enhancement Planned enhancement being suggested by developers labels Jan 28, 2020
@davidbowler davidbowler added this to the New functionality Jan-Jun 2020 milestone Jan 28, 2020
@davidbowler davidbowler self-assigned this Jun 10, 2022
@davidbowler
Copy link
Contributor Author

The dipole correction scheme of Neugebauer and M. Scheffler, Phys. Rev. B 46, 16 067 (1992) has been implemented in the branch f-dipole-correction

@davidbowler davidbowler removed the needs: assignment A developer must be assigned label Jun 10, 2022
@davidbowler davidbowler removed this from the New functionality Jan-Jun 2020 milestone Dec 15, 2022
@davidbowler
Copy link
Contributor Author

The surface dipole correction scheme has been implemented and merged in #405 . We should consider correction schemes for charged bulk systems along the lines of Makov-Payne etc.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@davidbowler davidbowler

Labels
area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: minor time: months type: enhancement Planned enhancement being suggested by developers
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@davidbowler