Takashi Sasaki1,, Yoshiyuki Egami1,\footnotemark, Atsushi Tanide1,\footnotemark, Tomoya Ono2, Hidekazu Goto1 and Kikuji Hirose1
1Department of Precision Science and Technology, Osaka University, Osaka 565-0871
We develop a method for high-speed and high-accuracy first-principles calculations to derive the ground-state electronic structure by directly minimizing the energy functional. Making efficient use of the advantages of the real-space finite-difference method, we apply arbitrary boundary conditions and employ spatially localized orbitals. These advantages enable us to calculate the ground-state electronic structure of a nanostructure sandwiched between crystalline electrodes. The framework of this method and numerical examples for metallic nanowires are presented.
first-principles calculation, real-space finite-difference method, order-N algorithm
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