Thomas-Fermi simulations of dense plasmas without pseudopotentials.

Area of Science:

• Physics
• Computational Physics
• Materials Science

Background:

• The Thomas-Fermi model is crucial for predicting material properties of warm and hot dense matter.
• Current implementations often use pseudopotentials, which limit the accuracy of calculations like free energy.
• Pseudopotential parameters can hinder convergence, complicating accurate predictions.

Purpose of the Study:

• To develop a computational method for dense matter that avoids pseudopotentials.
• To enable accurate calculation of free energies by retaining the bare Coulomb potential.
• To demonstrate the method's efficacy using examples of aluminum and iron plasmas.

Main Methods:

• Developed a novel approach within the Thomas-Fermi model framework.
• Implemented the bare Coulomb potential for electron-nucleus interactions, omitting pseudopotentials.
• Verified accuracy through variational consistency checks.

Main Results:

• Achieved accurate free energy calculations without pseudopotentials.
• Demonstrated reliable convergence with respect to variational parameters.
• Successfully applied the method to aluminum and iron plasmas.

Conclusions:

• The proposed method offers a more accurate and reliable way to compute free energies in dense matter simulations.
• Eliminating pseudopotentials enhances the precision of material property predictions.
• This approach advances the capabilities of the Thomas-Fermi model for studying exotic matter states.