Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic systems at low electron temperatures is difficult due to their highly delocalized density matrix. Second, modeling metallic warm-dense materials at very high electron temperatures is challenging because it requires the computation of a large number of partially occupied orbitals. This study demonstrates that both challenges can be effectively addressed using the latest advances in linear-scaling stochastic DFT methodologies. Despite the inherent introduction of noise into all computed properties by stochastic DFT, this research evaluates the efficacy of various noise reduction techniques under different thermal conditions. Our observations indicate that the effectiveness of noise reduction strategies varies significantly with the electron temperature. Furthermore, we provide evidence that the computational cost of stochastic DFT methods scales linearly with system size for metal systems, regardless of the electron temperature regime.
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7 June 2024
Research Article|
June 06 2024
Noise reduction of stochastic density functional theory for metals
Jake P. Vu
;
Jake P. Vu
a)
(Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
Department of Chemistry, Purdue University
, West Lafayette, Indiana 47907, USA
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Ming Chen
Ming Chen
b)
(Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Writing – review & editing)
Department of Chemistry, Purdue University
, West Lafayette, Indiana 47907, USA
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Jake P. Vu
a)
Ming Chen
b)
Department of Chemistry, Purdue University
, West Lafayette, Indiana 47907, USA
b)Author to whom correspondence should be addressed: [email protected]
a)
Electronic mail: [email protected]
J. Chem. Phys. 160, 214125 (2024)
Article history
Received:
March 06 2024
Accepted:
May 16 2024
Citation
Jake P. Vu, Ming Chen; Noise reduction of stochastic density functional theory for metals. J. Chem. Phys. 7 June 2024; 160 (21): 214125. https://doi.org/10.1063/5.0207244
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