MotamarriP., LeiterK., KnapJ., GaviniV.
Abstract
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional t...
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We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional t...
Key concepts: Kohn–Sham equations, Finite element method, Density functional theory, Order (exchange), Orbital-free density functional theory, Applied mathematics, Mathematics, Mixed finite element method