A dual-level approach to density-functional theory.
An efficient approximate scheme for density-functional theory (DFT) calculations, which eliminates the time-consuming self-consistent-field (SCF) procedure, is proposed using a dual-level DFT approach. In this approach, dual levels of basis sets and exchange-correlation functionals are adopted. The dual-level DFT approach is based on the idea that the total electron density in the ground state can be represented in terms of the density evaluated using the low-quality basis set and the low-cost exchange-correlation functional. Since the SCF procedure is avoided in the total energy evaluation, the dual-level DFT approach drastically reduces the computational cost. The applications of several dual-level DFT calculations to molecular systems show that our approach is more efficient than the self-consistent DFT approach with a moderate accuracy.
Nakajima
Takahito
T
Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo, Japan 113-8656. nakajima@qcl.t.u-tokyo.ac.jp
Hirao
Kimihiko
K