Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Autor: Hadad, Rebecca Efrat, Roy, Argha, Rabani, Eran, Redmer, Ronald, Baer, Roi

This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic comp

Externí odkaz: http://arxiv.org/abs/2401.11336

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High Thermopower and Optical Properties of A2MoS4 (A = K, Rb, Cs) and Cs2MoSe4.

Autor: Roy, Argha Jyoti, Sharma, Vineet Kumar, Kanchana, Venkatakrishanan

Publikováno v: Physica Status Solidi (B); Aug2021, Vol. 258 Issue 8, p1-10, 10p

Correlation driven topological nodal ring ferromagnetic spin gapless semimetal: CsMnF4.

Autor: Behatha, Anuroopa, Roy, Argha Jyoti, Anusree, C V, Ponvijayakanthan, L, Sharma, Vineet Kumar, Kanchana, V

Publikováno v: Journal of Physics: Condensed Matter; 4/21/2021, Vol. 33 Issue 16, p1-11, 11p

Stochastic density functional theory combined with Langevin dynamics for warm dense matter.

Autor: Hadad RE; Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Roy A; Institute of Physics, University of Rostock, 18051 Rostock, Germany., Rabani E; Department of Chemistry, University of California, Berkeley, California 94720, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA; and The Raymond and Beverly Sackler Center of Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978, Israel., Redmer R; Institute of Physics, University of Rostock, 18051 Rostock, Germany., Baer R; Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Publikováno v: Physical review. E [Phys Rev E] 2024 Jun; Vol. 109 (6-2), pp. 065304.