Hanchul Kim

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We present an algorithm to reduce the computational complexity for plane-wave codes used in electronic structure calculations. Our proposed algorithm avoids the diagonalization of large Hermitian matrices arising in such problems. The computational time for the diagonalization procedure typically grows as the cube of the number of atoms, or the number of(More)
Predicting the electronic structure of complex systems is an outstanding problem in materials science. If the electronic structure of a given material is known, then many physical and chemical properties can be accurately determined without resorting to experiment. At present, the optical and structural properties of simple solid phases can be predicted(More)
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