Development of a new quantum trajectory molecular dynamics framework.

Area of Science:

• Quantum plasma physics
• Computational condensed matter physics
• Warm dense matter

Background:

• Wave packet models are crucial for describing quantum plasmas.
• Existing models often use isotropic wave packets, limiting directional flexibility.
• Accurate modeling of Coulomb interactions and fermionic effects is essential.

Purpose of the Study:

• To present an extended wave packet description for quantum plasmas allowing arbitrary elongation.
• To develop a generalized Ewald summation for wave packet models including Coulomb interactions and Pauli potentials.
• To compare the properties of this new model with conventional isotropic wave packet models.

Main Methods:

• Developed a generalized Ewald summation technique for anisotropic wave packets.
• Incorporated purpose-built Pauli potentials to approximate fermionic effects.
• Numerically implemented the model with parallel support and near-linear scaling.
• Compared ground state and thermal properties, focusing on electrical conductivity.

Main Results:

• The new wave packet model demonstrates good parallel performance and scalability.
• Differences between models are most pronounced in the electronic subsystem.
• Simulations of dense hydrogen show a 15% increase in DC electrical conductivity with the new model.

Conclusions:

• The extended wave packet model provides a more accurate description of quantum plasmas, particularly for electronic properties.
• This advancement is significant for studying dynamic processes in warm dense matter.
• The improved electrical conductivity prediction highlights the model's potential for materials science applications.