Libxc

swMATH6863MaRDI QIDQ18932FDOQ18932

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Source code repository: https://github.com/ElsevierSoftwareX/SOFTX-D-17-00051

Cited In (13)

• Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
• On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
• Treecode-accelerated Green iteration for Kohn-Sham density functional theory
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
• A robust and efficient line search for self-consistent field iterations
• On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation
• An \(h\)-adaptive finite element solver for the calculations of the electronic structures
• Multi-domain muffin tin finite element density functional calculations for small molecules
• Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
• Seven useful questions in density functional theory
• An asymptotics-based adaptive finite element method for Kohn-Sham equation
• Investigation of optimal control problems governed by a time-dependent Kohn-Sham model

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