PEXSI-\(\Sigma\): a Green's function embedding method for Kohn-Sham density functional theory

DOI10.4310/AMSA.2018.v3.n2.a3zbMath1400.82023arXiv1606.00515MaRDI QIDQ1797855

Xiantao Li, Lin Lin, Jian-feng Lu

Publication date: 22 October 2018

Published in: Annals of Mathematical Sciences and Applications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1606.00515

zbMATH Keywords

Dyson equationgrapheneKohn-Sham density functional theoryGreen's function embedding method

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Quantum equilibrium statistical mechanics (general) (82B10) Statistical mechanics of nanostructures and nanoparticles (82D80) Fundamental solutions, Green's function methods, etc. for boundary value problems involving PDEs (65N80)

Related Items (4)

QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models ⋮ Thermodynamic limit of crystal defects with finite temperature tight binding ⋮ Projection-Based Embedding Theory for Solving Kohn--Sham Density Functional Theory ⋮ Computing Edge States without Hard Truncation

Uses Software

• DFTB+
• SelInv
• Quickstep

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