Development of a new quantum trajectory molecular dynamics framework

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalized 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 with other models.This article is part of the theme issue 'Dynamic and transient processes in warm dense matter'.

Automated summary

An extension of the wave packet description of quantum plasmas is proposed, allowing for elongation in arbitrary directions. A generalized Ewald summation is used to account for long-range Coulomb interactions, while fermionic effects are approximated using purpose-built Pauli potentials. The numerical implementation shows good parallel support and close to linear scaling in particle number. Comparisons with the common wave packet model employing isotropic states reveal differences primarily in the electronic subsystem, particularly in the electrical conductivity of dense hydrogen.