Applications of the discrete variational (DV) Xα molecular orbital method based on the self-consistent Hartree-Fock-Slater model to metal clusters are presented. Numerical basis...
We present a method for the first-principles calculation of the electronic states under strong field and current, which is effective for the bielectrode system with atomic struc...
We consider the effect of a finite voltage bias on the conductance of single-atom gold contacts. We employ a nonorthogonal $\mathrm{spd}$-tight-binding Hamiltonian combined with...
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