Development of a new quantum trajectory molecular dynamics framework

Abstract

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.

20 pages, 6 figures

References in corpus (6)

• Comparing Jupiter interior structure models to Juno gravity measurements and the role of a dilute core
• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• First-Principles Equation of State Database for Warm Dense Matter Computation
• Molecular Dynamics Simulations of Temperature Equilibration in Dense Hydrogen
• Electron-ion scattering in dense multi-component plasmas: application to the outer crust of an accreting neutron star
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles

Cited by in corpus (5)

• First principles simulations of dense hydrogen
• Ionisation Calculations using Classical Molecular Dynamics
• Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors
• Lattice distortion tuning resistivity invar effect in high entropy alloys
• Modeling partially-ionized dense plasma using wavepacket molecular dynamics