Libxc
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Software:18932
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Source code repository: https://github.com/ElsevierSoftwareX/SOFTX-D-17-00051
Related Items (13)
Treecode-accelerated Green iteration for Kohn-Sham density functional theory ⋮ A robust and efficient line search for self-consistent field iterations ⋮ Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique ⋮ Multi-domain muffin tin finite element density functional calculations for small molecules ⋮ On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation ⋮ An \(h\)-adaptive finite element solver for the calculations of the electronic structures ⋮ Seven useful questions in density functional theory ⋮ Investigation of optimal control problems governed by a time-dependent Kohn-Sham model ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation ⋮ An asymptotics-based adaptive finite element method for Kohn-Sham equation ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
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