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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.
Feature DiscussedThe features will be discussed first but will not be implemented soon
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Converted from issue
This discussion was converted from issue #686 on February 14, 2022 05:20.
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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.
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