Skip to content

Hessian matrix and phonon frequencies #686

@YuLiu98

Description

@YuLiu98

Background

The Hessian matrix (matrix of the second derivatives of the energy with respect to the atomic positions) and the vibrational frequencies of a system are important in the DFT calculations.

It is necessary to implement the functionality for ABACUS.

Metadata

Metadata

Assignees

Labels

Feature DiscussedThe features will be discussed first but will not be implemented soon

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions