Efficient first-principles calculations of the electronic structure of periodic systems

Abstract

We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg–Kohn–Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method’s inherent parallelism, in conjunction with a newly designed approach for solving the Kohn–Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.

Publication
Computer Physics Communications 177, 339 - 347 (2007).
Date
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