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Wave packet molecular dynamics–density functional theory method for non‐ideal plasma and warm dense matter simulations
Author(s) -
Lavrinenko Yaroslav S.,
Morozov Igor V.,
Valuev Ilya A.
Publication year - 2019
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/ctpp.201800179
Subject(s) - warm dense matter , density functional theory , wave packet , electron , path integral monte carlo , physics , molecular dynamics , relaxation (psychology) , monte carlo method , computational physics , ideal (ethics) , plasma , statistical physics , atomic physics , path integral formulation , quantum mechanics , quantum , psychology , social psychology , statistics , philosophy , mathematics , epistemology
A new wave packet molecular dynamics–density functional theory (WPMD‐DFT) method is proposed for atomistic simulations of non‐ideal plasma and warm dense matter. The method is based on the WPMD approach, where the electronic exchange and correlation effects are treated using an additional energy term taken from DFT. This term is calculated by integration over the mesh values of the wave packet density. The local density approximation is implemented so far. WPMD‐DFT is meant as a replacement for the anti‐symmetrized WPMD (AWPMD) method which is more time consuming and lacks electron correlation. In this paper, we compare the results obtained by WPMD‐DFT, WPMD, AWPMD, classical molecular dynamics, and path integral Monte Carlo methods for the internal energy of the hydrogen plasma in the temperature range 10–50 kK and electron number density from 10 20 to 10 24 cm −3 . We also demonstrate the ability to handle the simultaneous dynamics of electrons and ions by calculating the electron–ion temperature relaxation. The scalability of the WPMD‐DFT method with the number of electrons is shown for implementations in central processing unit and graphical processing unit.