Feb 21 – 22, 2022
Görlitz
Europe/Berlin timezone

Density Functional Theory calculations for high-temperature carbon plasmas

Feb 21, 2022, 3:40 PM
30m
Görlitz

Görlitz

Benigna Untermarkt 1 02826 Görlitz Germany
Invited talk Session 2

Speaker

Mandy Bethkenhagen (ENS Lyon)

Description

Accurately modeling dense plasmas over wide ranging conditions of pressures and temperatures is a grand challenge problem critically important to our understanding of inertial confinement fusion (ICF), stellar physics, exoplanets, and planetary formation. Over the last few years planewave- based Kohn-Sham Density Functional Theory Molecular Dynamics (DFT-MD) has proven highly successful in describing the properties of many materials in the condensed and warm dense matter regimes from first principles. However, the tractable number of particles is rather limited due to the method’s O(N^3) scaling and it becomes challenging to employ at high temperatures, where the number of partially occupied states increases significantly. Both problems are addressed with the novel SQDFT code [1], which is a large-scale implementation of the Spectral Quadrature (SQ) method for O(N) Kohn-Sham DFT calculations [2,3].
This talk discusses the new capabilities of SQDFT by comparing to the widely-used planewave Kohn-Sham DFT codes as well as other methods such as Path Integral Monte Carlo. Extensive benchmark calculations for the thermodynamic and structural properties of carbon are presented. In particular, the Hugoniot curve for carbon was calculated for conditions spanning the condensed matter regime, the warm dense matter regime and the plasma regime with temperatures up to 10 million Kelvin all within the framework of many particles full Kohn-Sham DFT-MD [4].

REFERENCES
[1] P. Suryanarayana, P.P. Pratapa, A. Sharma, and J.E. Pask, Computer Physics Communications 224, 288 (2018).
[2] P.P. Pratapa, P. Suryanarayana, and J.E. Pask, Computer Physics Communications 200, 96 (2016).
[3] P. Suryanarayana, Physics Letters 584, 182 (2013).
[4] M. Bethkenhagen, A. Sharma, P. Suryanarayana, J.E. Pask, B. Sadigh, S. Hamel, arXiv:2110.01034

Primary author

Mandy Bethkenhagen (ENS Lyon)

Co-authors

Abhiraj Sharma Phanish Suryanarayana John E. Pask Babak Sadigh Sebastien Hamel

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