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Ensemble and computational details of molecular dynamics simulation of fixed potential

3

Dear Shankar In jdftx settings, setting both 'ionic-dynamics' and 'target-mu' parameters as below command line ``` ionic-dynamics \ dt 2 \ nSteps 5000 \ statMethod NoseHoover \ T0 300 \...

Calculation of the electronic structure of 2D materials

1

Dear Shankar I encountered some doubts when using jdftx to calculate the band structure of two-dimensional graphene-like materials. 1. How are the weights of the parameters ‘kpoint‘ set? In other...

VASP was used for structure optimization and JDFTX was used for constant-potential calculation

1

Dear, Shankar, I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are slight differences in the...